ID: ALA1907967

Max Phase: Preclinical

Molecular Formula: C13H16N2O5

Molecular Weight: 280.28

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(O)CC(=O)N[C@@H](CC(=O)NO)Cc1ccccc1

Standard InChI:  InChI=1S/C13H16N2O5/c16-11(8-13(18)19)14-10(7-12(17)15-20)6-9-4-2-1-3-5-9/h1-5,10,20H,6-8H2,(H,14,16)(H,15,17)(H,18,19)/t10-/m1/s1

Standard InChI Key:  MHGFNVGMPJLBGK-SNVBAGLBSA-N

Associated Targets(non-human)

Neprilysin 341 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

Properties

Molecular Weight: 280.28Molecular Weight (Monoisotopic): 280.1059AlogP: 0.08#Rotatable Bonds: 7
Polar Surface Area: 115.73Molecular Species: ACIDHBA: 4HBD: 4
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.88CX Basic pKa: CX LogP: 0.06CX LogD: -3.18
Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.32Np Likeness Score: 0.13

References

1. Hernandez JF, Soleilhac JM, Roques BP, Fournié-Zaluski MC..  (1988)  Retro-inverso concept applied to the complete inhibitors of enkephalin-degrading enzymes.,  31  (9): [PMID:2900898] [10.1021/jm00117a025]

Source