ID: ALA154215

Max Phase: Preclinical

Molecular Formula: C25H38N2O4

Molecular Weight: 430.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(=O)NC1CCCCC1

Standard InChI:  InChI=1S/C25H38N2O4/c1-25(2,3)22(24(31)26-20-15-8-5-9-16-20)27-23(30)19(17-21(28)29)14-10-13-18-11-6-4-7-12-18/h4,6-7,11-12,19-20,22H,5,8-10,13-17H2,1-3H3,(H,26,31)(H,27,30)(H,28,29)/t19-,22-/m1/s1

Standard InChI Key:  KMQAVDUVVBJBAN-DENIHFKCSA-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: 430.59

Molecular Weight (Monoisotopic): 430.2832

AlogP: 4.08

#Rotatable Bonds: 10

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.50

CX Basic pKa:

CX LogP: 4.56

CX LogD: 1.75

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: 0.23

References

1. Fray MJ, Burslem MF, Dickinson RP..  (2001)  Selectivity of inhibition of matrix metalloproteases MMP-3 and MMP-2 by succinyl hydroxamates and their carboxylic acid analogues is dependent on P3' group chirality.,  11  (4): [PMID:11229773] [10.1016/s0960-894x(00)00719-8]

2. Verma RP, Hansch C..  (2007)  Matrix metalloproteinases (MMPs): chemical-biological functions and (Q)SARs.,  15  (6): [PMID:17275314] [10.1016/j.bmc.2007.01.011]

Source

Source(1):

• Scientific Literature