ID: ALA2263403

Max Phase: Preclinical

Molecular Formula: C19H15N3O5S

Molecular Weight: 397.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccccc2O)C1=O

Standard InChI:  InChI=1S/C19H15N3O5S/c20-17(25)12-6-2-3-7-13(12)21-16(24)10-22-18(26)15(28-19(22)27)9-11-5-1-4-8-14(11)23/h1-9,23H,10H2,(H2,20,25)(H,21,24)/b15-9+

Standard InChI Key:  VBMLHGCNIIPFLE-OQLLNIDSSA-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: 397.41

Molecular Weight (Monoisotopic): 397.0732

AlogP: 2.17

#Rotatable Bonds: 5

Polar Surface Area: 129.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.11

CX Basic pKa:

CX LogP: 2.18

CX LogD: 2.17

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: -1.70

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