ID: ALA4784553

Max Phase: Preclinical

Molecular Formula: C13H9N3O4S2

Molecular Weight: 335.37

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CN1C(=O)S/C(=C/c2ccco2)C1=O)Nc1nccs1

Standard InChI:  InChI=1S/C13H9N3O4S2/c17-10(15-12-14-3-5-21-12)7-16-11(18)9(22-13(16)19)6-8-2-1-4-20-8/h1-6H,7H2,(H,14,15,17)/b9-6+

Standard InChI Key:  FIQJMSWQWAFKFP-RMKNXTFCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 335.37

Molecular Weight (Monoisotopic): 335.0034

AlogP: 2.41

#Rotatable Bonds: 4

Polar Surface Area: 92.51

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.80

CX Basic pKa:

CX LogP: 1.39

CX LogD: 1.25

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.86

Np Likeness Score: -2.86

References

1. Tilekar K,Upadhyay N,Hess JD,Macias LH,Mrowka P,Aguilera RJ,Meyer-Almes FJ,Iancu CV,Choe JY,Ramaa CS.  (2020)  Structure guided design and synthesis of furyl thiazolidinedione derivatives as inhibitors of GLUT 1 and GLUT 4, and evaluation of their anti-leukemic potential.,  202  [PMID:32634629] [10.1016/j.ejmech.2020.112603]

Source

Source(1):

• Scientific Literature