SID22409932

ID: ALA1542650

Chembl Id: CHEMBL1542650

PubChem CID: 6533439

Max Phase: Preclinical

Molecular Formula: C25H23ClN4O3S

Molecular Weight: 495.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O

Standard InChI:  InChI=1S/C25H23ClN4O3S/c1-16-22(17(2)30(28-16)15-19-10-6-7-11-20(19)26)23(31)27-12-13-29-24(32)21(34-25(29)33)14-18-8-4-3-5-9-18/h3-11,14H,12-13,15H2,1-2H3,(H,27,31)/b21-14-

Standard InChI Key:  FZOLNNIQSUZGKQ-STZFKDTASA-N

Alternative Forms

1. Parent:

   

   ALA1542650

   N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide

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: 495.00

Molecular Weight (Monoisotopic): 494.1179

AlogP: 4.67

#Rotatable Bonds: 7

Polar Surface Area: 84.30

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.77

CX Basic pKa: 2.58

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: -2.24

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays