SID47196397

ID: ALA1440277

Chembl Id: CHEMBL1440277

PubChem CID: 1596435

Max Phase: Preclinical

Molecular Formula: C25H23N3O4S2

Molecular Weight: 493.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1

Standard InChI:  InChI=1S/C25H23N3O4S2/c1-16(2)15-32-20-10-8-17(9-11-20)23-18(13-28(26-23)19-6-4-3-5-7-19)12-21-24(31)27(14-22(29)30)25(33)34-21/h3-13,16H,14-15H2,1-2H3,(H,29,30)/b21-12+

Standard InChI Key:  SALDPLRWBABLIU-CIAFOILYSA-N

Alternative Forms

1. Parent:

   

   ALA1440277

   (5-{[3-(4-isobutoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)acetic acid

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: 493.61

Molecular Weight (Monoisotopic): 493.1130

AlogP: 4.86

#Rotatable Bonds: 8

Polar Surface Area: 84.66

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.52

CX Basic pKa: 1.34

CX LogP: 5.65

CX LogD: 2.28

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -1.85

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays