ID: ALA4800209

Max Phase: Preclinical

Molecular Formula: C16H12N2O4S

Molecular Weight: 328.35

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CN1C(=O)S/C(=C/c2ccco2)C1=O)Nc1ccccc1

Standard InChI:  InChI=1S/C16H12N2O4S/c19-14(17-11-5-2-1-3-6-11)10-18-15(20)13(23-16(18)21)9-12-7-4-8-22-12/h1-9H,10H2,(H,17,19)/b13-9+

Standard InChI Key:  HUHMPOTVYFYCHN-UKTHLTGXSA-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: 328.35

Molecular Weight (Monoisotopic): 328.0518

AlogP: 2.95

#Rotatable Bonds: 4

Polar Surface Area: 79.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.15

CX Basic pKa:

CX LogP: 2.05

CX LogD: 2.05

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.87

Np Likeness Score: -2.29

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