ID: ALA4779791

Max Phase: Preclinical

Molecular Formula: C14H11N3O5S

Molecular Weight: 333.33

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(NC(=O)CN2C(=O)S/C(=C/c3ccco3)C2=O)no1

Standard InChI:  InChI=1S/C14H11N3O5S/c1-8-5-11(16-22-8)15-12(18)7-17-13(19)10(23-14(17)20)6-9-3-2-4-21-9/h2-6H,7H2,1H3,(H,15,16,18)/b10-6+

Standard InChI Key:  ZHGVQBZBBFHABD-UXBLZVDNSA-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: 333.33

Molecular Weight (Monoisotopic): 333.0419

AlogP: 2.25

#Rotatable Bonds: 4

Polar Surface Area: 105.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.84

CX Basic pKa:

CX LogP: 1.20

CX LogD: 1.19

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: -2.91

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