ID: ALA4778937

Max Phase: Preclinical

Molecular Formula: C15H11N3O4S

Molecular Weight: 329.34

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CN1C(=O)S/C(=C/c2ccco2)C1=O)Nc1ccccn1

Standard InChI:  InChI=1S/C15H11N3O4S/c19-13(17-12-5-1-2-6-16-12)9-18-14(20)11(23-15(18)21)8-10-4-3-7-22-10/h1-8H,9H2,(H,16,17,19)/b11-8+

Standard InChI Key:  YLTUEKXNPQEFFO-DHZHZOJOSA-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: 329.34

Molecular Weight (Monoisotopic): 329.0470

AlogP: 2.35

#Rotatable Bonds: 4

Polar Surface Area: 92.51

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.90

CX Basic pKa: 3.06

CX LogP: 1.42

CX LogD: 1.42

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.87

Np Likeness Score: -2.52

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