2-(5-(Furan-2-ylmethylene)-2,4-dioxothiazolidin-3-yl)-N-(4-methylbenzo[d]thiazol-2-yl)acetamide

ID: ALA4776246

Chembl Id: CHEMBL4776246

PubChem CID: 162642841

Max Phase: Preclinical

Molecular Formula: C18H13N3O4S2

Molecular Weight: 399.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc2sc(NC(=O)CN3C(=O)S/C(=C/c4ccco4)C3=O)nc12

Standard InChI:  InChI=1S/C18H13N3O4S2/c1-10-4-2-6-12-15(10)20-17(26-12)19-14(22)9-21-16(23)13(27-18(21)24)8-11-5-3-7-25-11/h2-8H,9H2,1H3,(H,19,20,22)/b13-8+

Standard InChI Key:  PINMFCCYEMUFBC-MDWZMJQESA-N

Alternative Forms

1. Parent:

   

   ALA4776246

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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: 399.45

Molecular Weight (Monoisotopic): 399.0347

AlogP: 3.87

#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: 7.81

CX Basic pKa: ┄

CX LogP: 3.38

CX LogD: 3.25

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: -2.78

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