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(2S)-2-Amino-5-carbamimidamido-N-(pyridin-4-yl)pentanamide ID: ALA4215748
Chembl Id: CHEMBL4215748
PubChem CID: 145973035
Max Phase: Preclinical
Molecular Formula: C11H18N6O
Molecular Weight: 250.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: N=C(N)NCCC[C@H](N)C(=O)Nc1ccncc1
Standard InChI: InChI=1S/C11H18N6O/c12-9(2-1-5-16-11(13)14)10(18)17-8-3-6-15-7-4-8/h3-4,6-7,9H,1-2,5,12H2,(H4,13,14,16)(H,15,17,18)/t9-/m0/s1
Standard InChI Key: HZGYWOABQJFXOE-VIFPVBQESA-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: 250.31Molecular Weight (Monoisotopic): 250.1542AlogP: -0.39#Rotatable Bonds: 6Polar Surface Area: 129.91Molecular Species: BASEHBA: 4HBD: 5#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 7#RO5 Violations (Lipinski): 1CX Acidic pKa: 12.92CX Basic pKa: 12.03CX LogP: -1.66CX LogD: -4.31Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.27Np Likeness Score: -0.41
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 ]