Leucyl-Leucine



Compound IDCDAMM01391
Common nameLeucyl-Leucine
IUPAC name2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoic acid
Molecular formulaC12H24N2O3

Experimental data

Retention time3.36
Adduct[M+K]+
Actual mz283.145
Theoretical mz283.142
Error8.98
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score9.4138

Identifiers and class information

Inchi keyLCPYQJIKPJDLLB-UHFFFAOYNA-N
SmilesO=C(O)C(NC(=O)C(N)CC(C)C)CC(C)C
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)0
Number of non-conjugated amine groups (#amine)1
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)1
Number of non-conjugated amide groups (#amide)1
Number of rotatable bonds (#rotor)8
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-1
Molecular weight (mol_MW)244.333
Computed dipole moment(dipole)8.012
Total solvent accessible surface area (SASA)529.661
Hydrophobic component of SASA (FOSA)371.443
Hydrophilic component of SASA (FISA)158.219
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)913.07
Number of hydrogen bond donors (donorHB)3.25
Number of hydrogen bond acceptors (accptHB)4.75
Free energy of solvation of dipole (dip^2/V)0.0703077
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0161673
Globularity descriptor (glob)0.859349
Predicted polarizability in cubic angstroms (QPpolrz)25.25
Predicted hexadecane/gas partition coefficient (QPlogPC16)8.548
Predicted octanol/gas partition coefficient (QPlogPoct)15.94
Predicted water/gas partition coefficient (QPlogPw)10.734
Predicted octanol/water partition coefficient (QPlogPo/w)-0.925
Predicted aqueous solubility (QPlogS)-1.778
Conformation-independent predicted aqueous solubility (CIQPlogS)-0.56
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-1.352
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)15.473
Predicted brain/blood partition coefficient (QPlogBB)-0.949
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)10.02
Predicted skin permeability, log Kp (QPlogKp)-5.73
PM3 calculated ionization potential (IP(ev))9.989
PM3 calculated electron affinity (EA(eV))-0.489
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)-0.724
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)42.822
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)13.372
Van der Waals surface area (PSA)106.282
Number of nitrogen and oxygen atoms (#NandO)5
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P12821ACEAngiotensin-converting enzymeT98311SwissTargetPrediction
P15144ANPEPAminopeptidase NT67272SEA
Q8IXJ6SIRT2NAD-dependent deacetylase sirtuin 2T83904SEA
P27487DPP4Dipeptidyl peptidase IVT31391SwissTargetPrediction
P08473MMENeprilysinT05409SEA
P43005SLC1A1Excitatory amino acid transporter 3T31721SEA
P39086GRIK1Glutamate receptor ionotropic kainate 1T73495SEA
Q13002GRIK2Glutamate receptor ionotropic kainate 2T58178SEA
Q16478GRIK5Glutamate receptor ionotropic kainate 5T87930SEA
Q13003GRIK3Glutamate receptor ionotropic kainate 3T68876SEA
P43235CTSKCathepsin KT11388SEA
P07384CAPN1Calpain 1T92517SwissTargetPrediction
Q9H4A4RNPEPAminopeptidase BT57818SEA
P11926ODC1Ornithine decarboxylaseT60366SEA
Q96IY4CPB2Carboxypeptidase B2 isoform AT98022SEA
P07339CTSDCathepsin DT67102SEA
Q07075ENPEPAminopeptidase AT31956SEA
P08253MMP2Matrix metalloproteinase 2T68251SEA
P22894MMP8Matrix metalloproteinase 8T08856SEA
P08254MMP3Matrix metalloproteinase 3T86702SEA
P14780MMP9Matrix metalloproteinase 9T54156SEA
P03956MMP1Matrix metalloproteinase 1T52450SEA
P17655CAPN2Calpain 2T86837SEA
P04229HLA-DRB1HLA class II histocompatibility antigen DRB1-1T83611SEA
P07711CTSLCathepsin LT98691SEA
P07858CTSBCathepsin (B and K)T61746SEA
Q92847GHSRGhrelin receptorT59604SEA
P41143OPRD1Delta opioid receptorT58992SEA
Q13489BIRC3Baculoviral IAP repeat-containing protein 3T35173SEA
P49356FNTBFarnesyl protein transferaseT13127SEA
P49810PSEN2Gamma-secretaseT99204SEA
P24385CCND1Cyclin-dependent kinase 4/cyclin D1T12355SEA
P25774CTSSCathepsin ST68290SEA
P08263GSTA1Glutathione S-transferase A1T17221SEA
Q6P179ERAP2Endoplasmic reticulum aminopeptidase 2T65818SEA
P04439HLA-AHLA class I histocompatibility antigen A-3T08985SwissTargetPrediction and SEA
Q9ULA0DNPEPAspartyl aminopeptidaseT45287SEA
Q9BYF1ACE2Angiotensin-converting enzyme 2T27889SEA
P42892ECE1Endothelin-converting enzyme 1T50970SEA
Q99523SORT1Neurotensin receptor 3T63233SEA
P15085CPA1Carboxypeptidase A1T33966SEA
P30989NTSR1Neurotensin receptor 1T02728SEA
Q16581C3AR1C3a anaphylatoxin chemotactic receptorT30219SEA
P28074PSMB5Proteasome Macropain subunit MB1T49031SEA
Q9Y3Q0NAALAD2NAALADase IIT70036SEA
P25116F2RProteinase-activated receptor 1T36483SEA
P53609PGGT1BGeranylgeranyl transferase type IT76396SEA
Q9UIQ6LNPEPCystinyl aminopeptidaseT97537SEA
Q08752PPIDPeptidyl-prolyl cis-trans isomerase DT52447SEA
Q04760GLO1Glyoxalase IT88285SEA
P28065PSMB9Proteasome subunit beta type-9T06792SEA
P20248CCNA2CDK2/Cyclin AT58470SEA
Q8IU80TMPRSS6Transmembrane protease serine 6T13863SEA
P49768PSEN1Presenilin 1T93105SEA
P06734FCER2Immunoglobulin epsilon Fc receptorT67207SEA
P07288KLK3Prostate specific antigenT36935SEA
Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
P25963NFKBIANF-kappaB inhibitor alphaT51672SEA
Q96BI3APH1AGamma-secretaseT99840SEA
P21462FPR1Formyl peptide receptor 1T87831SEA
P40306PSMB1026S proteosomeT09022SEA
Q04756HGFACHepatocyte growth factor activatorT38584SEA
P09668CTSHCathepsin (H and K)T40103SEA
P09210GSTA2Glutathione S-transferase A2T53510SEA
Q04609FOLH1Glutamate carboxypeptidase IIT97071SEA
P09958FURHUMAN dibasic-processing enzymeT98945SEA
Q9Y4G9PCSK6Proprotein convertase subtilisin/kexin type 6T86503SEA
P04632CAPNS1HUMAN calpain-1 or calpain small subunit 1 heterodimerT00099SEA
Q7RTX1TAS1R1Taste receptorT41263SEA
O60603TLR2Toll-like receptor 2T82078SEA
Q16348PEPT2Solute carrier family 15 member 2T52067SEA
P49356FNTBFarnesyl protein transferaseT13127SEA
O95665NTSR2Neurotensin receptor type 2T95605SEA
Q9BX92CFBComplement factor BT66011SEA
P05981HPNSerine protease hepsinT73471SEA
P25786PSMA1Core proteasome 20S complexT61997SEA
P28072PSMB6Proteasome beta-1T54973SEA
Q99436PSMB7Proteasome beta-2T55986SEA
P55211CASP9Caspase-9T93903SEA
Q96BI3APH1AGamma-secretaseT99840SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T98311DI0175Heart failure[ICD-11: BD10-BD1Z]P12821ACE
T98311DI0190Hypertension[ICD-11: BA00-BA04]P12821ACE
T67272DI0351Psoriasis[ICD-11: EA90]P15144ANPEP
T83904DI0365Retinopathy[ICD-11: 9B71]Q8IXJ6SIRT2
T31391DI0009Acute diabete complication[ICD-11: 5A2Y]P27487DPP4
T31391DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P27487DPP4
T05409DI0175Heart failure[ICD-11: BD10-BD1Z]P08473MME
T73495DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P39086GRIK1
T73495DI0396Substance abuse[ICD-11: 6C40]P39086GRIK1
T11388DI0237Low bone mass disorder[ICD-11: FB83]P43235CTSK
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
T98022DI0073Cerebral ischaemia[ICD-11: 8B1Z]Q96IY4CPB2
T98022DI0074Cerebral ischaemic stroke[ICD-11: 8B11]Q96IY4CPB2
T98022DI0405Thrombosis[ICD-11: DB61-GB90]Q96IY4CPB2
T67102DI0275Multiple sclerosis[ICD-11: 8A40]P07339CTSD
T31956DI0190Hypertension[ICD-11: BA00-BA04]Q07075ENPEP
T68251DI0238Lung cancer[ICD-11: 2C25]P08253MMP2
T08856DI0366Rheumatoid arthritis[ICD-11: FA20]P22894MMP8
T86702DI0101Corneal disease[ICD-11: 9A76-9A78]P08254MMP3
T86702DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]P08254MMP3
T86702DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P08254MMP3
T86702DI0275Multiple sclerosis[ICD-11: 8A40]P08254MMP3
T86702DI0287Myocardial infarction[ICD-11: BA41-BA43]P08254MMP3
T86702DI0320Osteoarthritis[ICD-11: FA00-FA05]P08254MMP3
T86702DI0366Rheumatoid arthritis[ICD-11: FA20]P08254MMP3
T54156DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P14780MMP9
T54156DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P14780MMP9
T54156DI0395Stomach cancer[ICD-11: 2B72]P14780MMP9
T54156DI0419Ulcerative colitis[ICD-11: DD71]P14780MMP9
T52450DI0238Lung cancer[ICD-11: 2C25]P03956MMP1
T86837DI0106COVID-19[ICD-11: 1D6Y]P17655CAPN2
T83611DI0275Multiple sclerosis[ICD-11: 8A40]P04229HLA-DRB1
T98691DI0263Middle East Respiratory Syndrome[ICD-11: 1D64]P07711CTSL
T98691DI0376Severe acute respiratory syndrome[ICD-11: 1D65]P07711CTSL
T61746DI0023Alopecia[ICD-11: ED70]P07858CTSB
T61746DI0025Alzheimer disease[ICD-11: 8A20]P07858CTSB
T61746DI0037Asthma[ICD-11: CA23]P07858CTSB
T61746DI0055Bone cancer[ICD-11: 2B5Z]P07858CTSB
T61746DI0060Brain cancer[ICD-11: 2A00]P07858CTSB
T61746DI0067Cardiac arrest[ICD-11: MC82]P07858CTSB
T61746DI0074Cerebral ischaemic stroke[ICD-11: 8B11]P07858CTSB
T61746DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P07858CTSB
T61746DI0087Chronic pain[ICD-11: MG30]P07858CTSB
T61746DI0110Cystic fibrosis[ICD-11: CA25]P07858CTSB
T61746DI0124Digestive system disease[ICD-11: DE2Z]P07858CTSB
T61746DI0178Hepatic fibrosis/cirrhosis[ICD-11: DB93]P07858CTSB
T61746DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P07858CTSB
T61746DI0253Meningioma[ICD-11: 2A01]P07858CTSB
T61746DI0262Metastatic tumour[ICD-11: 2D50-2E2Z]P07858CTSB
T61746DI0275Multiple sclerosis[ICD-11: 8A40]P07858CTSB
T61746DI0296Neurodegenerative disorder[ICD-11: 8A20-8A23]P07858CTSB
T61746DI0320Osteoarthritis[ICD-11: FA00-FA05]P07858CTSB
T61746DI0351Psoriasis[ICD-11: EA90]P07858CTSB
T61746DI0366Rheumatoid arthritis[ICD-11: FA20]P07858CTSB
T59604DI0087Chronic pain[ICD-11: MG30]Q92847GHSR
T59604DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]Q92847GHSR
T58992DI0059Bowel habit change[ICD-11: ME05]P41143OPRD1
T58992DI0218Irritable bowel syndrome[ICD-11: DD91]P41143OPRD1
T58992DI0324Pain[ICD-11: MG30-MG3Z]P41143OPRD1
T35173DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]Q13489BIRC3
T13127DI0342Premature ageing appearance[ICD-11: LD2B]P49356FNTB
T99204DI0320Osteoarthritis[ICD-11: FA00-FA05]P49810PSEN2
T99204DI0380Shoulder lesion[ICD-11: FB53]P49810PSEN2
T99204DI0390Soft tissue disorder[ICD-11: FB56]P49810PSEN2
T12355DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P24385CCND1
T68290DI0042Autoimmune disease[ICD-11: 4A40-4A45]P25774CTSS
T68290DI0092Coeliac disease[ICD-11: DA95]P25774CTSS
T68290DI0107Crohn disease[ICD-11: DD70]P25774CTSS
T68290DI0120Diabetes mellitus[ICD-11: 5A10]P25774CTSS
T68290DI0163General pain disorder[ICD-11: 8E43]P25774CTSS
T68290DI0324Pain[ICD-11: MG30-MG3Z]P25774CTSS
T68290DI0382Sjogren syndrome[ICD-11: 4A43]P25774CTSS
T45287DI0190Hypertension[ICD-11: BA00-BA04]Q9ULA0DNPEP
T27889DI0009Acute diabete complication[ICD-11: 5A2Y]Q9BYF1ACE2
T27889DI0217Intrathoracic organs injury[ICD-11: NB32]Q9BYF1ACE2
T27889DI0356Pulmonary hypertension[ICD-11: BB01]Q9BYF1ACE2
T63233DI0153Frontotemporal dementia[ICD-11: 6D83]Q99523SORT1
T02728DI0207Indeterminate colitis[ICD-11: DD72]P30989NTSR1
T36483DI0287Myocardial infarction[ICD-11: BA41-BA43]P25116F2R
T76396DI0241Lymphoma[ICD-11: 2A80-2A86]P53609PGGT1B
T88285DI0210Influenza[ICD-11: 1E30-1E32]Q04760GLO1
T58470DI0363Retina cancer[ICD-11: 2D02]P20248CCNA2
T93105DI0320Osteoarthritis[ICD-11: FA00-FA05]P49768PSEN1
T93105DI0380Shoulder lesion[ICD-11: FB53]P49768PSEN1
T93105DI0390Soft tissue disorder[ICD-11: FB56]P49768PSEN1
T67207DI0231Leukaemia[ICD-11: 2A60-2B33]P06734FCER2
T36935DI0036Arteries/arterioles disorder[ICD-11: BD52]P07288KLK3
T36935DI0346Prostate cancer[ICD-11: 2C82]P07288KLK3
T36935DI0348Prostate hyperplasia[ICD-11: GA90]P07288KLK3
T51672DI0062Breast cancer[ICD-11: 2C60-2C6Y]P25963NFKBIA
T99840DI0119Desmoid tumour[ICD-11: 2F7C]Q96BI3APH1A
T87831DI0333Peptic ulcer[ICD-11: DA61]P21462FPR1
T97071DI0122Diagnostic imaging[ICD-11: N.A.]Q04609FOLH1
T97071DI0346Prostate cancer[ICD-11: 2C82]Q04609FOLH1
T98945DI0263Middle East Respiratory Syndrome[ICD-11: 1D64]P09958FUR
T00099DI0106COVID-19[ICD-11: 1D6Y]P04632CAPNS1
T41263DI0078Cholera[ICD-11: 1A00]Q7RTX1TAS1R1
T82078DI0346Prostate cancer[ICD-11: 2C82]O60603TLR2
T13127DI0342Premature ageing appearance[ICD-11: LD2B]P49356FNTB
T66011DI0170Haemolytic anemia[ICD-11: 3A20-3A2Z]Q9BX92CFB
T93903DI0110Cystic fibrosis[ICD-11: CA25]P55211CASP9
T99840DI0119Desmoid tumour[ICD-11: 2F7C]Q96BI3APH1A

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