ID: ALA4800060

Max Phase: Preclinical

Molecular Formula: C17H13ClN2O4S

Molecular Weight: 376.82

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccco3)C2=O)cc1Cl

Standard InChI:  InChI=1S/C17H13ClN2O4S/c1-10-4-5-11(7-13(10)18)19-15(21)9-20-16(22)14(25-17(20)23)8-12-3-2-6-24-12/h2-8H,9H2,1H3,(H,19,21)/b14-8+

Standard InChI Key:  GWODXUYETAAJDU-RIYZIHGNSA-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: 376.82

Molecular Weight (Monoisotopic): 376.0285

AlogP: 3.92

#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: 3.16

CX LogD: 3.16

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.82

Np Likeness Score: -2.59

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