ID: ALA349099

Max Phase: Preclinical

Molecular Formula: C27H36N2O4

Molecular Weight: 452.60

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H36N2O4/c1-19(21-15-9-6-10-16-21)28-26(33)24(27(2,3)4)29-25(32)22(18-23(30)31)17-11-14-20-12-7-5-8-13-20/h5-10,12-13,15-16,19,22,24H,11,14,17-18H2,1-4H3,(H,28,33)(H,29,32)(H,30,31)/t19-,22+,24+/m0/s1

Standard InChI Key:  YXFLQXXMKGQVQR-BPUDTRNYSA-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: 452.60

Molecular Weight (Monoisotopic): 452.2675

AlogP: 4.51

#Rotatable Bonds: 11

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: 4.51

CX Basic pKa:

CX LogP: 4.90

CX LogD: 2.10

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.47

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