1,17-Diamino-4,9,13-triazaheptadecane



Compound IDCDAMM02400
Common name1,17-Diamino-4,9,13-triazaheptadecane
IUPAC nameN\'-[3-[4-(3-aminopropylamino)butylamino]propyl]butane-1,4-diamine
Molecular formulaC14H35N5

Experimental data

Retention time7.57
Adduct[M+H]+
Actual mz274.297
Theoretical mz274.296
Error2.64
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.0524

Identifiers and class information

Inchi keyWLHDGVSIMKQJQP-UHFFFAOYSA-N
SmilesNCCCNCCCCNCCCNCCCCN
SuperclassOrganic nitrogen compounds
ClassOrganonitrogen compounds

Pharmacokinetic properties

Number of descriptor values(#stars)4
Number of non-conjugated amine groups (#amine)5
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)18
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)273.464
Computed dipole moment(dipole)1.272
Total solvent accessible surface area (SASA)708.409
Hydrophobic component of SASA (FOSA)543.195
Hydrophilic component of SASA (FISA)165.214
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1182.84
Number of hydrogen bond donors (donorHB)7
Number of hydrogen bond acceptors (accptHB)6.5
Free energy of solvation of dipole (dip^2/V)0.0013684
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0242761
Globularity descriptor (glob)0.763539
Predicted polarizability in cubic angstroms (QPpolrz)29.625
Predicted hexadecane/gas partition coefficient (QPlogPC16)12.066
Predicted octanol/gas partition coefficient (QPlogPoct)22.319
Predicted water/gas partition coefficient (QPlogPw)15.232
Predicted octanol/water partition coefficient (QPlogPo/w)-0.954
Predicted aqueous solubility (QPlogS)2
Conformation-independent predicted aqueous solubility (CIQPlogS)3.274
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-8.989
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)4.168
Predicted brain/blood partition coefficient (QPlogBB)-1.614
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1.792
Predicted skin permeability, log Kp (QPlogKp)-6.961
PM3 calculated ionization potential (IP(ev))9.273
PM3 calculated electron affinity (EA(eV))-2.344
Number of likely metabolic reactions (#metab)7
Prediction of binding to human serum albumin (QPlogKhsa)-0.692
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)19.493
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
Van der Waals surface area (PSA)97.392
Number of nitrogen and oxygen atoms (#NandO)5
Number of violations of Lipinski’s rule of five (RuleOfFive)1
Number of violations of Jorgensen’s rule of three (RuleOfThree)2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P43681CHRNA4Neuronal acetylcholine receptor; alpha4/beta2T70967SwissTargetPrediction
P36544CHRNA7Neuronal acetylcholine receptor protein alpha-7 subunitT34429SwissTargetPrediction
Q16790CA9Carbonic anhydrase IXT64567SwissTargetPrediction
P00915CA1Carbonic anhydrase IT13201SwissTargetPrediction
P00918CA2Carbonic anhydrase IIT20401SwissTargetPrediction
P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
P16278GLB1Beta-galactosidase (by homology)T73134SEA
Q05586GRIN1Glutamate NMDA receptor; GRIN1/GRIN2BT62276SEA
Q12879GRIN2AGlutamate NMDA receptor; GRIN1/GRIN2AT22285SEA
P43166CA7Carbonic anhydrase VIIT37541SwissTargetPrediction and SEA
P23280CA6Carbonic anhydrase VIT06569SwissTargetPrediction and SEA
Q9ULX7CA14Carbonic anhydrase XIVT31992SwissTargetPrediction and SEA
P22748CA4Carbonic anhydrase IVT53378SwissTargetPrediction and SEA
P32297CHRNA3Neuronal acetylcholine receptor; alpha3/beta4T74166SwissTargetPrediction
P42261GRIA1Glutamate receptor ionotropic, AMPA 1T33584SEA
Q6QHF9PAOXPolyamine oxidaseT88699SEA
P42575CASP2Caspase-2T09128SwissTargetPrediction and SEA
Q13224GRIN2BGlutamate [NMDA] receptor subunit epsilon 2T76414SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T70967DI0029Aneurysm/dissection[ICD-11: BD50]P43681CHRNA4
T70967DI0191Hypertensive crisis[ICD-11: BA03]P43681CHRNA4
T70967DI0196Hypotension[ICD-11: BA20-BA21]P43681CHRNA4
T34429DI0101Corneal disease[ICD-11: 9A76-9A78]P36544CHRNA7
T34429DI0370Schizophrenia[ICD-11: 6A20]P36544CHRNA7
T64567DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16790CA9
T13201DI0166Glaucoma[ICD-11: 9C61]P00915CA1
T13201DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00915CA1
T20401DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P00918CA2
T20401DI0137Essential hypertension[ICD-11: BA00]P00918CA2
T20401DI0166Glaucoma[ICD-11: 9C61]P00918CA2
T20401DI0175Heart failure[ICD-11: BD10-BD1Z]P00918CA2
T20401DI0214Insomnia[ICD-11: 7A00-7A0Z]P00918CA2
T20401DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00918CA2
T83145DI0218Irritable bowel syndrome[ICD-11: DD91]P19838NFKB1
T83145DI0366Rheumatoid arthritis[ICD-11: FA20]P19838NFKB1
T73134DI0242Lysosomal disease[ICD-11: 5C56]P16278GLB1
T62276DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q05586GRIN1
T62276DI0182HIV-infected patients with tuberculosis[ICD-11: 1B10-1B14]Q05586GRIN1
T22285DI0306Nutritional deficiency[ICD-11: 5B50-5B71]Q12879GRIN2A
T06569DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P23280CA6
T06569DI0372Seborrhoeic dermatitis[ICD-11: EA81]P23280CA6
T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
T53378DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P22748CA4
T53378DI0166Glaucoma[ICD-11: 9C61]P22748CA4
T53378DI0372Seborrhoeic dermatitis[ICD-11: EA81]P22748CA4
T74166DI0105Cough[ICD-11: MD12]P32297CHRNA3
T33584DI0298Neuropathy[ICD-11: 8C0Z]P42261GRIA1
T76414DI0024Alpha-1-antitrypsin deficiency[ICD-11: 5C5A]Q13224GRIN2B

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