ID: ALA4782075

Max Phase: Preclinical

Molecular Formula: C16H9BrF2N2O4S

Molecular Weight: 443.23

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CN1C(=O)S/C(=C/c2ccco2)C1=O)Nc1c(F)cc(Br)cc1F

Standard InChI:  InChI=1S/C16H9BrF2N2O4S/c17-8-4-10(18)14(11(19)5-8)20-13(22)7-21-15(23)12(26-16(21)24)6-9-2-1-3-25-9/h1-6H,7H2,(H,20,22)/b12-6+

Standard InChI Key:  SHQNKEMASGFYAS-WUXMJOGZSA-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: 443.23

Molecular Weight (Monoisotopic): 441.9434

AlogP: 4.00

#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: 10.27

CX Basic pKa:

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -2.25

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