(Z)-ethyl 2-((E)-((2-(allylthio)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylene)hydrazono)-3-(4-hydroxyphenyl)-4-methyl-2,3-dihydrothiazole-5-carboxylate

ID: ALA4444305

PubChem CID: 155516954

Max Phase: Preclinical

Molecular Formula: C27H24N6O3S3

Molecular Weight: 576.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCSc1nn2c(/C=N/N=c3\sc(C(=O)OCC)c(C)n3-c3ccc(O)cc3)c(-c3ccccc3)nc2s1

Standard InChI:  InChI=1S/C27H24N6O3S3/c1-4-15-37-27-31-33-21(22(29-25(33)39-27)18-9-7-6-8-10-18)16-28-30-26-32(19-11-13-20(34)14-12-19)17(3)23(38-26)24(35)36-5-2/h4,6-14,16,34H,1,5,15H2,2-3H3/b28-16+,30-26-

Standard InChI Key:  NGGHBLULEHOHAJ-KECITLTASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4444305

   ---

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: 576.73

Molecular Weight (Monoisotopic): 576.1072

AlogP: 5.71

#Rotatable Bonds: 9

Polar Surface Area: 106.37

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.88

CX Basic pKa: 1.68

CX LogP: 7.20

CX LogD: 7.19

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.08

Np Likeness Score: -1.44

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