ID: ALA2263407

Max Phase: Preclinical

Molecular Formula: C18H14ClNO4S

Molecular Weight: 375.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NC(=O)/C(=C/c2ccc(OCCOc3ccccc3Cl)cc2)S1

Standard InChI:  InChI=1S/C18H14ClNO4S/c19-14-3-1-2-4-15(14)24-10-9-23-13-7-5-12(6-8-13)11-16-17(21)20-18(22)25-16/h1-8,11H,9-10H2,(H,20,21,22)/b16-11-

Standard InChI Key:  JAEDKPVRPJPTMF-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: 375.83

Molecular Weight (Monoisotopic): 375.0332

AlogP: 4.12

#Rotatable Bonds: 6

Polar Surface Area: 64.63

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.20

CX Basic pKa:

CX LogP: 3.94

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: -1.39

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