ID: ALA2263191

Max Phase: Preclinical

Molecular Formula: C20H17N3O6S

Molecular Weight: 427.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C(N)=O)C2=O)ccc1O

Standard InChI:  InChI=1S/C20H17N3O6S/c1-29-15-8-11(6-7-14(15)24)9-16-19(27)23(20(28)30-16)10-17(25)22-13-5-3-2-4-12(13)18(21)26/h2-9,24H,10H2,1H3,(H2,21,26)(H,22,25)/b16-9+

Standard InChI Key:  CNJHXFIFIFXAGX-CXUHLZMHSA-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: 427.44

Molecular Weight (Monoisotopic): 427.0838

AlogP: 2.17

#Rotatable Bonds: 6

Polar Surface Area: 139.03

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.75

CX Basic pKa:

CX LogP: 2.03

CX LogD: 2.02

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -1.40

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