ID: ALA2263408

Max Phase: Preclinical

Molecular Formula: C18H14ClNO3S2

Molecular Weight: 391.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NC(=S)S/C1=C\c1ccc(OCCOc2ccccc2Cl)cc1

Standard InChI:  InChI=1S/C18H14ClNO3S2/c19-14-3-1-2-4-15(14)23-10-9-22-13-7-5-12(6-8-13)11-16-17(21)20-18(24)25-16/h1-8,11H,9-10H2,(H,20,21,24)/b16-11-

Standard InChI Key:  HSSCGQFITNHACT-WJDWOHSUSA-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: 391.90

Molecular Weight (Monoisotopic): 391.0104

AlogP: 4.29

#Rotatable Bonds: 6

Polar Surface Area: 47.56

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.93

CX Basic pKa:

CX LogP: 4.83

CX LogD: 3.00

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.45

Np Likeness Score: -1.61

References

1. Prashantha Kumar BR, Santhosh Kumar S, Viral P, Wadhwani A, Vadivelan R, Satish Kumar MN, Elango K, Nanjan MJ.  (2012)  Novel glitazones: glucose uptake and cytotoxic activities, and structureactivity relationships,  21  (9): [10.1007/s00044-011-9792-0]

Source

Source(1):

• Scientific Literature