ID: ALA2437189

Max Phase: Preclinical

Molecular Formula: C22H20ClN3O2S

Molecular Weight: 425.94

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C22H20ClN3O2S/c23-19-10-12-20(13-11-19)28-15-21(27)25-26-22(29)24-14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-13H,14-15H2,(H,25,27)(H2,24,26,29)

Standard InChI Key:  VMHMVVSNDAABQL-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: 425.94

Molecular Weight (Monoisotopic): 425.0965

AlogP: 4.08

#Rotatable Bonds: 6

Polar Surface Area: 62.39

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.54

CX Basic pKa:

CX LogP: 4.65

CX LogD: 4.65

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.41

Np Likeness Score: -1.71

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