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(E)-5-(2-hydroxyguanidino)-N-(pyridin-4-ylmethyl)pentanamide ID: ALA4202560
Chembl Id: CHEMBL4202560
PubChem CID: 145977482
Max Phase: Preclinical
Molecular Formula: C12H19N5O2
Molecular Weight: 265.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: N/C(=N\O)NCCCCC(=O)NCc1ccncc1
Standard InChI: InChI=1S/C12H19N5O2/c13-12(17-19)15-6-2-1-3-11(18)16-9-10-4-7-14-8-5-10/h4-5,7-8,19H,1-3,6,9H2,(H,16,18)(H3,13,15,17)
Standard InChI Key: XCRNJSDXKKDMPB-UHFFFAOYSA-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: 265.32Molecular Weight (Monoisotopic): 265.1539AlogP: 0.16#Rotatable Bonds: 7Polar Surface Area: 112.63Molecular Species: NEUTRALHBA: 4HBD: 4#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.23CX Basic pKa: 7.33CX LogP: -0.59CX LogD: -0.86Aromatic Rings: 1Heavy Atoms: 19QED Weighted: 0.18Np Likeness Score: -0.84
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 ]