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

ID: ALA4525222

PubChem CID: 155519649

Max Phase: Preclinical

Molecular Formula: C26H21N5O4S

Molecular Weight: 499.55

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H21N5O4S/c1-2-23-25(33)30(17-11-13-19(32)14-12-17)26(36-23)29-27-15-21-20-5-3-4-6-22(20)28-24(21)16-7-9-18(10-8-16)31(34)35/h3-15,23,28,32H,2H2,1H3/b27-15+,29-26-

Standard InChI Key:  MSUPQAHIOHJGFI-FQVPYNAUSA-N

Molfile:  

 
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M  CHG  2  34   1  36  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4525222

   ---

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: 499.55

Molecular Weight (Monoisotopic): 499.1314

AlogP: 5.70

#Rotatable Bonds: 6

Polar Surface Area: 124.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.66

CX Basic pKa: ┄

CX LogP: 5.75

CX LogD: 5.73

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.20

Np Likeness Score: -0.90

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