ID: ALA268992

Max Phase: Preclinical

Molecular Formula: C32H38N2O4

Molecular Weight: 514.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(=O)NC(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C32H38N2O4/c1-32(2,3)29(31(38)33-28(24-17-9-5-10-18-24)25-19-11-6-12-20-25)34-30(37)26(22-27(35)36)21-13-16-23-14-7-4-8-15-23/h4-12,14-15,17-20,26,28-29H,13,16,21-22H2,1-3H3,(H,33,38)(H,34,37)(H,35,36)/t26-,29-/m1/s1

Standard InChI Key:  VGFAMRABAXJUTN-GGXMVOPNSA-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: 514.67

Molecular Weight (Monoisotopic): 514.2832

AlogP: 5.54

#Rotatable Bonds: 12

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.53

CX Basic pKa:

CX LogP: 6.27

CX LogD: 3.48

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: 0.19

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