2-(5-(Furan-2-ylmethylene)-2,4-dioxothiazolidin-3-yl)-N-(p-tolyl)acetamide

ID: ALA4789974

Chembl Id: CHEMBL4789974

PubChem CID: 124654354

Max Phase: Preclinical

Molecular Formula: C17H14N2O4S

Molecular Weight: 342.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccco3)C2=O)cc1

Standard InChI:  InChI=1S/C17H14N2O4S/c1-11-4-6-12(7-5-11)18-15(20)10-19-16(21)14(24-17(19)22)9-13-3-2-8-23-13/h2-9H,10H2,1H3,(H,18,20)/b14-9+

Standard InChI Key:  JSKPHVNJWBFDLS-NTEUORMPSA-N

Alternative Forms

1. Parent:

   

   ALA4789974

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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

Calculated Properties

Molecular Weight: 342.38

Molecular Weight (Monoisotopic): 342.0674

AlogP: 3.26

#Rotatable Bonds: 4

Polar Surface Area: 79.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.16

CX Basic pKa: ┄

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.86

Np Likeness Score: -2.34

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