SID47202228

ID: ALA1431007

Chembl Id: CHEMBL1431007

PubChem CID: 1322017

Max Phase: Preclinical

Molecular Formula: C19H14ClFN2O5S

Molecular Weight: 436.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Cl)c1O

Standard InChI:  InChI=1S/C19H14ClFN2O5S/c1-28-14-7-10(6-11(20)17(14)25)8-15-18(26)23(19(27)29-15)9-16(24)22-13-5-3-2-4-12(13)21/h2-8,25H,9H2,1H3,(H,22,24)/b15-8-

Standard InChI Key:  ZTDZJWOLFMBCGV-NVNXTCNLSA-N

Alternative Forms

1. Parent:

   

   ALA1431007

   2-[5-(3-chloro-4-hydroxy-5-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide

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: 436.85

Molecular Weight (Monoisotopic): 436.0296

AlogP: 3.87

#Rotatable Bonds: 5

Polar Surface Area: 95.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.35

CX Basic pKa: ┄

CX LogP: 3.27

CX LogD: 3.23

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: -1.95

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays