ID: ALA157048

Max Phase: Preclinical

Molecular Formula: C23H36N2O4

Molecular Weight: 404.55

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H36N2O4/c1-22(2,3)19(21(29)25-23(4,5)6)24-20(28)17(15-18(26)27)14-10-13-16-11-8-7-9-12-16/h7-9,11-12,17,19H,10,13-15H2,1-6H3,(H,24,28)(H,25,29)(H,26,27)/t17-,19-/m1/s1

Standard InChI Key:  SLWFEUITEJIEHH-IEBWSBKVSA-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: 404.55

Molecular Weight (Monoisotopic): 404.2675

AlogP: 3.55

#Rotatable Bonds: 9

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: 4.42

CX Basic pKa:

CX LogP: 3.81

CX LogD: 0.94

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.59

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