ID: ALA2263189

Max Phase: Preclinical

Molecular Formula: C21H20N4O4S

Molecular Weight: 424.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C(N)=O)C2=O)cc1

Standard InChI:  InChI=1S/C21H20N4O4S/c1-24(2)14-9-7-13(8-10-14)11-17-20(28)25(21(29)30-17)12-18(26)23-16-6-4-3-5-15(16)19(22)27/h3-11H,12H2,1-2H3,(H2,22,27)(H,23,26)/b17-11+

Standard InChI Key:  WWKVXZWDOXRPIR-GZTJUZNOSA-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: 424.48

Molecular Weight (Monoisotopic): 424.1205

AlogP: 2.53

#Rotatable Bonds: 6

Polar Surface Area: 112.81

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.11

CX Basic pKa: 4.55

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.69

Np Likeness Score: -1.94

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