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

ID: ALA5279119

Max Phase: Preclinical

Molecular Formula: C28H22ClN5O2S

Molecular Weight: 528.04

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c(-c1cc(/N=C3/NC(=O)CS3)n(-c3ccc(Cl)cc3)n1)cn2Cc1ccccc1

Standard InChI:  InChI=1S/C28H22ClN5O2S/c1-36-21-11-12-25-22(13-21)23(16-33(25)15-18-5-3-2-4-6-18)24-14-26(30-28-31-27(35)17-37-28)34(32-24)20-9-7-19(29)8-10-20/h2-14,16H,15,17H2,1H3,(H,30,31,35)

Standard InChI Key:  PWWHVXTVIFQHRZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5279119

   ---

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: 528.04

Molecular Weight (Monoisotopic): 527.1183

AlogP: 6.05

#Rotatable Bonds: 6

Polar Surface Area: 73.44

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.57

CX Basic pKa: 0.76

CX LogP: 6.49

CX LogD: 6.26

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -1.34

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