ID: ALA283758

Max Phase: Preclinical

Molecular Formula: C28H35N4O6P

Molecular Weight: 554.58

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC(C)C[C@H](NC(CCc1c[nH]c2ccccc12)P(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C28H35N4O6P/c1-17(2)13-24(27(33)32-25(28(34)35)14-19-16-30-23-10-6-4-8-21(19)23)31-26(39(36,37)38)12-11-18-15-29-22-9-5-3-7-20(18)22/h3-10,15-17,24-26,29-31H,11-14H2,1-2H3,(H,32,33)(H,34,35)(H2,36,37,38)/t24-,25-,26?/m0/s1

Standard InChI Key:  MIHCJTSHBDWVAV-NPGWBMRXSA-N

Associated Targets(non-human)

Endothelin-converting enzyme 1 17 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Neprilysin 537 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: 554.58Molecular Weight (Monoisotopic): 554.2294AlogP: 3.90#Rotatable Bonds: 13
Polar Surface Area: 167.54Molecular Species: ACIDHBA: 4HBD: 7
#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): 7#RO5 Violations (Lipinski): 2
CX Acidic pKa: -0.61CX Basic pKa: 6.68CX LogP: 2.33CX LogD: -1.63
Aromatic Rings: 4Heavy Atoms: 39QED Weighted: 0.12Np Likeness Score: 0.13

References

1. Fukami T, Hayama T, Amano Y, Nakamura Y, Arai Y, Matsuyama K, Yano M, Ishikawa K.  (1994)  Aminophosphonate endothelin converting enzyme inhibitors: potency-enhancing and selectivity-improving modifications of phosphoramidon,  (10): [10.1016/S0960-894X(01)80341-3]

Source