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

ID: ALA4786111

Chembl Id: CHEMBL4786111

PubChem CID: 162668105

Max Phase: Preclinical

Molecular Formula: C16H10Cl2N2O4S

Molecular Weight: 397.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CN1C(=O)S/C(=C/c2ccco2)C1=O)Nc1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C16H10Cl2N2O4S/c17-11-4-3-9(6-12(11)18)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:  ICAVJFZAMZEZFA-NTUHNPAUSA-N

Alternative Forms

1. Parent:

   

   ALA4786111

   ---

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: 397.24

Molecular Weight (Monoisotopic): 395.9738

AlogP: 4.26

#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: 11.15

CX Basic pKa: ┄

CX LogP: 3.25

CX LogD: 3.25

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -2.52

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