Acetic acid 2-[2-[(2-ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-ylmethylene)hydrazono]-3-(4-hydroxyphenyl)4-oxothiazolidin-5-yl]ethyl ester

ID: ALA4560449

PubChem CID: 155558496

Max Phase: Preclinical

Molecular Formula: C26H24N6O4S2

Molecular Weight: 548.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1nn2c(/C=N/N=C3\SC(CCOC(C)=O)C(=O)N3c3ccc(O)cc3)c(-c3ccccc3)nc2s1

Standard InChI:  InChI=1S/C26H24N6O4S2/c1-3-22-30-32-20(23(28-25(32)38-22)17-7-5-4-6-8-17)15-27-29-26-31(18-9-11-19(34)12-10-18)24(35)21(37-26)13-14-36-16(2)33/h4-12,15,21,34H,3,13-14H2,1-2H3/b27-15+,29-26-

Standard InChI Key:  JBWDBPSWFLHOPN-FQVPYNAUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4560449

   ---

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: 548.65

Molecular Weight (Monoisotopic): 548.1300

AlogP: 4.52

#Rotatable Bonds: 8

Polar Surface Area: 121.75

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.30

CX Basic pKa: 1.96

CX LogP: 4.66

CX LogD: 4.61

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -1.11

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