ID: ALA4781684

Max Phase: Preclinical

Molecular Formula: C16H10BrFN2O4S

Molecular Weight: 425.24

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CN1C(=O)S/C(=C/c2ccco2)C1=O)Nc1ccc(Br)cc1F

Standard InChI:  InChI=1S/C16H10BrFN2O4S/c17-9-3-4-12(11(18)6-9)19-14(21)8-20-15(22)13(25-16(20)23)7-10-2-1-5-24-10/h1-7H,8H2,(H,19,21)/b13-7+

Standard InChI Key:  FDWUYCMVGXQBDH-NTUHNPAUSA-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: 425.24

Molecular Weight (Monoisotopic): 423.9529

AlogP: 3.86

#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: 10.96

CX Basic pKa:

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.75

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