ID: ALA2437180

Max Phase: Preclinical

Molecular Formula: C29H27N3O3S

Molecular Weight: 497.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(COc1ccc(OCc2ccccc2)cc1)NNC(=S)NCc1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C29H27N3O3S/c33-28(21-35-27-17-15-26(16-18-27)34-20-23-7-3-1-4-8-23)31-32-29(36)30-19-22-11-13-25(14-12-22)24-9-5-2-6-10-24/h1-18H,19-21H2,(H,31,33)(H2,30,32,36)

Standard InChI Key:  IMQFZSWVQFOADL-UHFFFAOYSA-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: 497.62

Molecular Weight (Monoisotopic): 497.1773

AlogP: 5.01

#Rotatable Bonds: 9

Polar Surface Area: 71.62

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.63

CX Basic pKa:

CX LogP: 5.62

CX LogD: 5.62

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -1.27

References

1. Maingot L, Elbakali J, Dumont J, Bosc D, Cousaert N, Urban A, Deglane G, Villoutreix B, Nagase H, Sperandio O, Leroux F, Deprez B, Deprez-Poulain R..  (2013)  Aggrecanase-2 inhibitors based on the acylthiosemicarbazide zinc-binding group.,  69  [PMID:24044937] [10.1016/j.ejmech.2013.08.027]

Source

Source(1):

• Scientific Literature