ID: ALA347595

Max Phase: Preclinical

Molecular Formula: C24H32N4O4

Molecular Weight: 440.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(=O)Nc1ccncc1

Standard InChI:  InChI=1S/C24H32N4O4/c1-24(2,3)21(23(31)26-19-12-14-25-15-13-19)27-22(30)18(16-20(29)28-32)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,12-15,18,21,32H,7,10-11,16H2,1-3H3,(H,27,30)(H,28,29)(H,25,26,31)/t18-,21-/m1/s1

Standard InChI Key:  ITYFHVLIAPNWSK-WIYYLYMNSA-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: 440.54

Molecular Weight (Monoisotopic): 440.2424

AlogP: 3.09

#Rotatable Bonds: 10

Polar Surface Area: 120.42

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.90

CX Basic pKa: 5.63

CX LogP: 2.75

CX LogD: 2.73

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.33

Np Likeness Score: -0.06

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