ID: ALA495502

Max Phase: Preclinical

Molecular Formula: C27H32N4O4

Molecular Weight: 476.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(COc2ccc(C(=O)N[C@@]3(CC(=O)NO)C[C@@H](C)N[C@@H](C)C3)cc2)c2ccccc2n1

Standard InChI:  InChI=1S/C27H32N4O4/c1-17-12-21(23-6-4-5-7-24(23)29-17)16-35-22-10-8-20(9-11-22)26(33)30-27(15-25(32)31-34)13-18(2)28-19(3)14-27/h4-12,18-19,28,34H,13-16H2,1-3H3,(H,30,33)(H,31,32)/t18-,19+,27+

Standard InChI Key:  OBBSDCUMPDPHQF-BEEZEEGUSA-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: 476.58

Molecular Weight (Monoisotopic): 476.2424

AlogP: 3.65

#Rotatable Bonds: 7

Polar Surface Area: 112.58

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.84

CX Basic pKa: 9.92

CX LogP: 1.12

CX LogD: -0.04

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -0.61

References

1. Georgiadis D, Yiotakis A..  (2008)  Specific targeting of metzincin family members with small-molecule inhibitors: progress toward a multifarious challenge.,  16  (19): [PMID:18790648] [10.1016/j.bmc.2008.08.058]

Source

Source(1):

• Scientific Literature