SID24803265

ID: ALA1578306

Chembl Id: CHEMBL1578306

PubChem CID: 1231235

Max Phase: Preclinical

Molecular Formula: C18H13FN2O6S

Molecular Weight: 404.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc([N+](=O)[O-])c1O

Standard InChI:  InChI=1S/C18H13FN2O6S/c1-27-14-7-11(6-13(16(14)22)21(25)26)8-15-17(23)20(18(24)28-15)9-10-2-4-12(19)5-3-10/h2-8,22H,9H2,1H3/b15-8-

Standard InChI Key:  WGRXKPVROZXNSP-NVNXTCNLSA-N

Alternative Forms

1. Parent:

   

   ALA1578306

   3-(4-Fluorobenzyl)-5-(4-hydroxy-3-methoxy-5-nitrobenzylidene)-1,3-thiazolidine-2,4-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 404.38

Molecular Weight (Monoisotopic): 404.0478

AlogP: 3.68

#Rotatable Bonds: 5

Polar Surface Area: 109.98

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.33

CX Basic pKa: ┄

CX LogP: 3.42

CX LogD: 3.09

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: -1.61

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays