(2Z)-2-{[3-(1-benzyl-1H-indol-3-yl)-1-(3-chlorophenyl)-1H-pyrazol-5-yl]imino}-1,3-thiazolidin-4-one

ID: ALA5278629

Max Phase: Preclinical

Molecular Formula: C27H20ClN5OS

Molecular Weight: 498.01

Names and Identifiers

Canonical SMILES:  O=C1CS/C(=N\c2cc(-c3cn(Cc4ccccc4)c4ccccc34)nn2-c2cccc(Cl)c2)N1

Standard InChI:  InChI=1S/C27H20ClN5OS/c28-19-9-6-10-20(13-19)33-25(29-27-30-26(34)17-35-27)14-23(31-33)22-16-32(15-18-7-2-1-3-8-18)24-12-5-4-11-21(22)24/h1-14,16H,15,17H2,(H,29,30,34)

Standard InChI Key:  RYFAGLFXRLWQSM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5278629

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 498.01

Molecular Weight (Monoisotopic): 497.1077

AlogP: 6.05

#Rotatable Bonds: 5

Polar Surface Area: 64.21

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.57

CX Basic pKa: 0.72

CX LogP: 6.64

CX LogD: 6.42

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -1.53

References

1. Soni JP, Chilvery S, Sharma A, Reddy GN, Godugu C, Shankaraiah N..  (2023)  Design, synthesis and in vitro cytotoxicity evaluation of indolo-pyrazoles grafted with thiazolidinone as tubulin polymerization inhibitors.,  14  (3): [PMID:36970141] [10.1039/d2md00442a]

Source

Source(1):

• Scientific Literature