SID14743350

ID: ALA1532897

Chembl Id: CHEMBL1532897

Cas Number: 1164512-58-6

PubChem CID: 5858282

Max Phase: Preclinical

Molecular Formula: C25H23N3O4S3

Molecular Weight: 525.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)cc1

Standard InChI:  InChI=1S/C25H23N3O4S3/c1-2-32-21-10-8-17(9-11-21)23-18(15-27(26-23)19-6-4-3-5-7-19)14-22-24(29)28(25(33)34-22)20-12-13-35(30,31)16-20/h3-11,14-15,20H,2,12-13,16H2,1H3/b22-14-

Standard InChI Key:  OVLGWYCLMFOZST-HMAPJEAMSA-N

Alternative Forms

1. Parent:

   

   ALA1532897

   (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

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: 525.68

Molecular Weight (Monoisotopic): 525.0851

AlogP: 4.33

#Rotatable Bonds: 6

Polar Surface Area: 81.50

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.34

CX LogP: 4.06

CX LogD: 4.06

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -2.28

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays