ID: ALA2334631

Max Phase: Preclinical

Molecular Formula: C24H17ClN4O2S

Molecular Weight: 460.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCc1nccs1)c1ccc2[nH]c(-c3ccc(Oc4ccccc4Cl)cc3)nc2c1

Standard InChI:  InChI=1S/C24H17ClN4O2S/c25-18-3-1-2-4-21(18)31-17-8-5-15(6-9-17)23-28-19-10-7-16(13-20(19)29-23)24(30)27-14-22-26-11-12-32-22/h1-13H,14H2,(H,27,30)(H,28,29)

Standard InChI Key:  ONAJXVCYMGATIT-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: 460.95

Molecular Weight (Monoisotopic): 460.0761

AlogP: 6.06

#Rotatable Bonds: 6

Polar Surface Area: 79.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.06

CX Basic pKa: 4.38

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.32

Np Likeness Score: -1.83

References

1. Matter H, Zoller G, Herling AW, Sanchez-Arias JA, Philippo C, Namane C, Kohlmann M, Pfenninger A, Voss MD..  (2013)  Benzimidazole-carboxamides as potent and bioavailable stearoyl-CoA desaturase (SCD1) inhibitors from ligand-based virtual screening and chemical optimization.,  23  (6): [PMID:23395660] [10.1016/j.bmcl.2013.01.030]

Source

Source(1):

• Scientific Literature