N-(benzo(dithiazol-2-yl)-2,4-5-(furan-2-ylmethylene)-2,4-dioxothiazolidin-3-yl)acetamide

ID: ALA4793560

Chembl Id: CHEMBL4793560

PubChem CID: 162673506

Max Phase: Preclinical

Molecular Formula: C17H11N3O4S2

Molecular Weight: 385.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CN1C(=O)S/C(=C/c2ccco2)C1=O)Nc1nc2ccccc2s1

Standard InChI:  InChI=1S/C17H11N3O4S2/c21-14(19-16-18-11-5-1-2-6-12(11)25-16)9-20-15(22)13(26-17(20)23)8-10-4-3-7-24-10/h1-8H,9H2,(H,18,19,21)/b13-8+

Standard InChI Key:  NWXKGGNFDDOYOU-MDWZMJQESA-N

Alternative Forms

1. Parent:

   

   ALA4793560

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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: 385.43

Molecular Weight (Monoisotopic): 385.0191

AlogP: 3.56

#Rotatable Bonds: 4

Polar Surface Area: 92.51

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.76

CX Basic pKa: ┄

CX LogP: 2.87

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: -2.79

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