Leucyl-Valine



Compound IDCDAMM00082
Common nameLeucyl-Valine
IUPAC name2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoic acid
Molecular formulaC11H22N2O3

Experimental data

Retention time20.78
Adduct[M+H]+
Actual mz231.171
Theoretical mz231.17
Error2.55
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.1542

Identifiers and class information

Inchi keyMDSUKZSLOATHMH-UHFFFAOYNA-N
SmilesCC(C)CC(C(=O)NC(C(C)C)C(=O)O)N
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)7
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-1
Molecular weight (mol_MW)230.306
Computed dipole moment(dipole)3.113
Total solvent accessible surface area (SASA)490.024
Hydrophobic component of SASA (FOSA)338.873
Hydrophilic component of SASA (FISA)151.151
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)848.922
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)0.0114162
Index of cohesive interaction in solids (ACxDN^.5/SA)0.017475
Globularity descriptor (glob)0.88483
Predicted polarizability in cubic angstroms (QPpolrz)23.325
Predicted hexadecane/gas partition coefficient (QPlogPC16)8.002
Predicted octanol/gas partition coefficient (QPlogPoct)14.516
Predicted water/gas partition coefficient (QPlogPw)11.324
Predicted octanol/water partition coefficient (QPlogPo/w)-1.236
Predicted aqueous solubility (QPlogS)-1.091
Conformation-independent predicted aqueous solubility (CIQPlogS)-0.314
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-0.94
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)15.9
Predicted brain/blood partition coefficient (QPlogBB)-0.747
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)11.839
Predicted skin permeability, log Kp (QPlogKp)-5.696
PM3 calculated ionization potential (IP(ev))9.841
PM3 calculated electron affinity (EA(eV))-0.492
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)-0.811
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)41.209
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)20.306
Van der Waals surface area (PSA)104.269
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
P15144ANPEPAminopeptidase NT67272SEA
P08514ITGA2BIntegrin alpha-IIb/beta-3T50688SEA
P98170XIAPInhibitor of apoptosis protein 3T16769SEA
P78352DLG4Disks large homolog 4T04507SEA
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
Q9H4A4RNPEPAminopeptidase BT57818SEA
P07339CTSDCathepsin DT67102SEA
Q07075ENPEPAminopeptidase AT31956SEA
P08254MMP3Matrix metalloproteinase 3T86702SEA
P03956MMP1Matrix metalloproteinase 1T52450SEA
P17655CAPN2Calpain 2T86837SEA
P56817BACE1Beta-secretase 1T79031SEA
P78536ADAM17ADAM17T82393SEA
P04229HLA-DRB1HLA class II histocompatibility antigen DRB1-1T83611SEA
P07858CTSBCathepsin (B and K)T61746SEA
Q13489BIRC3Baculoviral IAP repeat-containing protein 3T35173SEA
Q6P179ERAP2Endoplasmic reticulum aminopeptidase 2T65818SEA
P04439HLA-AHLA class I histocompatibility antigen A-3T08985SEA
P0DJD9PGA5Pepsin AT17863SEA
Q9ULA0DNPEPAspartyl aminopeptidaseT45287SEA
Q9BYF1ACE2Angiotensin-converting enzyme 2T27889SEA
P42892ECE1Endothelin-converting enzyme 1T50970SEA
Q16581C3AR1C3a anaphylatoxin chemotactic receptorT30219SEA
P28074PSMB5Proteasome Macropain subunit MB1T49031SEA
Q9Y3Q0NAALAD2NAALADase IIT70036SEA
Q9UIQ6LNPEPCystinyl aminopeptidaseT97537SEA
P51511MMP15Matrix metalloproteinase 15T81658SEA
P07288KLK3Prostate specific antigenT36935SEA
Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
P21462FPR1Formyl peptide receptor 1T87831SEA
Q04756HGFACHepatocyte growth factor activatorT38584SEA
Q04609FOLH1Glutamate carboxypeptidase IIT97071SEA
P09958FURHUMAN dibasic-processing enzymeT98945SEA
Q9Y4G9PCSK6Proprotein convertase subtilisin/kexin type 6T86503SEA
P04632CAPNS1HUMAN calpain-1 or calpain small subunit 1 heterodimerT00099SEA
O60603TLR2Toll-like receptor 2T82078SEA
P05106ITGB3Integrin beta-3T26457SEA
Q16348PEPT2Solute carrier family 15 member 2T52067SEA
O95665NTSR2Neurotensin receptor type 2T95605SEA
Q9BX92CFBComplement factor BT66011SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T67272DI0351Psoriasis[ICD-11: EA90]P15144ANPEP
T50688DI0007Acquired hypermelanosis[ICD-11: ED60]P08514ITGA2B
T50688DI0030Angina pectoris[ICD-11: BA40]P08514ITGA2B
T50688DI0287Myocardial infarction[ICD-11: BA41-BA43]P08514ITGA2B
T16769DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]P98170XIAP
T04507DI0073Cerebral ischaemia[ICD-11: 8B1Z]P78352DLG4
T04507DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P78352DLG4
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
T67102DI0275Multiple sclerosis[ICD-11: 8A40]P07339CTSD
T31956DI0190Hypertension[ICD-11: BA00-BA04]Q07075ENPEP
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
T52450DI0238Lung cancer[ICD-11: 2C25]P03956MMP1
T86837DI0106COVID-19[ICD-11: 1D6Y]P17655CAPN2
T79031DI0025Alzheimer disease[ICD-11: 8A20]P56817BACE1
T82393DI0062Breast cancer[ICD-11: 2C60-2C6Y]P78536ADAM17
T82393DI0366Rheumatoid arthritis[ICD-11: FA20]P78536ADAM17
T83611DI0275Multiple sclerosis[ICD-11: 8A40]P04229HLA-DRB1
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
T35173DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]Q13489BIRC3
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
T36935DI0036Arteries/arterioles disorder[ICD-11: BD52]P07288KLK3
T36935DI0346Prostate cancer[ICD-11: 2C82]P07288KLK3
T36935DI0348Prostate hyperplasia[ICD-11: GA90]P07288KLK3
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
T82078DI0346Prostate cancer[ICD-11: 2C82]O60603TLR2
T66011DI0170Haemolytic anemia[ICD-11: 3A20-3A2Z]Q9BX92CFB

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