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

ID: ALA4785389

Chembl Id: CHEMBL4785389

PubChem CID: 126167787

Max Phase: Preclinical

Molecular Formula: C16H11BrN2O4S

Molecular Weight: 407.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CN1C(=O)S/C(=C/c2ccco2)C1=O)Nc1ccc(Br)cc1

Standard InChI:  InChI=1S/C16H11BrN2O4S/c17-10-3-5-11(6-4-10)18-14(20)9-19-15(21)13(24-16(19)22)8-12-2-1-7-23-12/h1-8H,9H2,(H,18,20)/b13-8+

Standard InChI Key:  YGLUPVMDYUWDLH-MDWZMJQESA-N

Alternative Forms

1. Parent:

   

   ALA4785389

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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: 407.25

Molecular Weight (Monoisotopic): 405.9623

AlogP: 3.72

#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: 2.81

CX LogD: 2.81

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.78

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