(S,E)-2-amino-5-(2-hydroxyguanidino)-N-(pyridin-4-ylmethyl)pentanamide

ID: ALA4211804

Chembl Id: CHEMBL4211804

PubChem CID: 145964800

Max Phase: Preclinical

Molecular Formula: C12H20N6O2

Molecular Weight: 280.33

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  N/C(=N\O)NCCC[C@H](N)C(=O)NCc1ccncc1

Standard InChI:  InChI=1S/C12H20N6O2/c13-10(2-1-5-16-12(14)18-20)11(19)17-8-9-3-6-15-7-4-9/h3-4,6-7,10,20H,1-2,5,8,13H2,(H,17,19)(H3,14,16,18)/t10-/m0/s1

Standard InChI Key:  CDCYDQRGEUKPEY-JTQLQIEISA-N

Alternative Forms

  1. Parent:

    ALA4211804

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Associated Targets(non-human)

NOS3 Nitric-oxide synthase, endothelial (692 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 280.33Molecular Weight (Monoisotopic): 280.1648AlogP: -0.90#Rotatable Bonds: 7
Polar Surface Area: 138.65Molecular Species: NEUTRALHBA: 5HBD: 5
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 7#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.24CX Basic pKa: 8.14CX LogP: -1.57CX LogD: -2.64
Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.14Np Likeness Score: -0.43

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]

Source