ID: ALA2369423

Max Phase: Preclinical

Molecular Formula: C20H28N4O6

Molecular Weight: 420.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)NO

Standard InChI:  InChI=1S/C20H28N4O6/c1-13(2)17(19(27)21-11-16(25)23-29)22-18(26)15-9-6-10-24(15)20(28)30-12-14-7-4-3-5-8-14/h3-5,7-8,13,15,17,29H,6,9-12H2,1-2H3,(H,21,27)(H,22,26)(H,23,25)/t15-,17-/m0/s1

Standard InChI Key:  QXJNOQBVVDSYDO-RDJZCZTQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 420.47

Molecular Weight (Monoisotopic): 420.2009

AlogP: 0.55

#Rotatable Bonds: 8

Polar Surface Area: 137.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.75

CX Basic pKa:

CX LogP: 0.29

CX LogD: 0.27

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -0.82

References

1. Bihovsky R, Levinson BL, Loewi RC, Erhardt PW, Polokoff MA..  (1995)  Hydroxamic acids as potent inhibitors of endothelin-converting enzyme from human bronchiolar smooth muscle.,  38  (12): [PMID:7783143] [10.1021/jm00012a011]

Source

Source(1):

• Scientific Literature