ID: ALA4788740

Max Phase: Preclinical

Molecular Formula: C17H14N2O5S

Molecular Weight: 358.38

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccco3)C2=O)cc1

Standard InChI:  InChI=1S/C17H14N2O5S/c1-23-12-6-4-11(5-7-12)18-15(20)10-19-16(21)14(25-17(19)22)9-13-3-2-8-24-13/h2-9H,10H2,1H3,(H,18,20)/b14-9+

Standard InChI Key:  FMYYIJNJLXBAPV-NTEUORMPSA-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: 358.38

Molecular Weight (Monoisotopic): 358.0623

AlogP: 2.96

#Rotatable Bonds: 5

Polar Surface Area: 88.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.16

CX Basic pKa:

CX LogP: 1.89

CX LogD: 1.89

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.83

Np Likeness Score: -2.14

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