2-{[2-(4-Chlorophenyl)-1H-indol-3-ylmethylene]hydrazono}-5-ethyl-3-(4-hydroxyphenyl)thiazolidin-4-one

ID: ALA4529689

PubChem CID: 155545707

Max Phase: Preclinical

Molecular Formula: C26H21ClN4O2S

Molecular Weight: 489.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC1S/C(=N\N=C\c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)N(c2ccc(O)cc2)C1=O

Standard InChI:  InChI=1S/C26H21ClN4O2S/c1-2-23-25(33)31(18-11-13-19(32)14-12-18)26(34-23)30-28-15-21-20-5-3-4-6-22(20)29-24(21)16-7-9-17(27)10-8-16/h3-15,23,29,32H,2H2,1H3/b28-15+,30-26-

Standard InChI Key:  KNPBSPLFCIODOC-QEKVHLCSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4529689

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 489.00

Molecular Weight (Monoisotopic): 488.1074

AlogP: 6.44

#Rotatable Bonds: 5

Polar Surface Area: 81.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.66

CX Basic pKa: ┄

CX LogP: 6.42

CX LogD: 6.39

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: -0.81

References

1. Kryshchyshyn A, Kaminskyy D, Karpenko O, Gzella A, Grellier P, Lesyk R..  (2019)  Thiazolidinone/thiazole based hybrids - New class of antitrypanosomal agents.,  174  [PMID:31051403] [10.1016/j.ejmech.2019.04.052]

Source

Source(1):

• Scientific Literature