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(2S)-2-Amino-5-carbamimidamido-N-methyl-N-(pyridin-4-ylmethyl)pentanamide ID: ALA4218217
Chembl Id: CHEMBL4218217
PubChem CID: 145970993
Max Phase: Preclinical
Molecular Formula: C13H22N6O
Molecular Weight: 278.36
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CN(Cc1ccncc1)C(=O)[C@@H](N)CCCNC(=N)N
Standard InChI: InChI=1S/C13H22N6O/c1-19(9-10-4-7-17-8-5-10)12(20)11(14)3-2-6-18-13(15)16/h4-5,7-8,11H,2-3,6,9,14H2,1H3,(H4,15,16,18)/t11-/m0/s1
Standard InChI Key: XWIGSORMPTXVCT-NSHDSACASA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 278.36Molecular Weight (Monoisotopic): 278.1855AlogP: -0.37#Rotatable Bonds: 7Polar Surface Area: 121.12Molecular Species: BASEHBA: 4HBD: 4#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 6#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 12.13CX LogP: -1.34CX LogD: -4.50Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.31Np Likeness Score: -0.56
References 1. Fernandez Diaz-Rullo F, Zamberlan F, Mewis RE, Fekete M, Broche L, Cheyne LA, Dall'Angelo S, Duckett SB, Dawson D, Zanda M.. (2017) Synthesis and hyperpolarisation of eNOS substrates for quantification of NO production by 1H NMR spectroscopy., 25 (10): [PMID:28365086 ] [10.1016/j.bmc.2017.03.041 ]