2-[(2-Allylsulfanyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-ylmethylene)hydrazono]-5-ethyl-3-(4-hydroxyphenyl)thiazolidin-4-one

ID: ALA4569425

PubChem CID: 155560242

Max Phase: Preclinical

Molecular Formula: C25H22N6O2S3

Molecular Weight: 534.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCSc1nn2c(/C=N/N=C3\SC(CC)C(=O)N3c3ccc(O)cc3)c(-c3ccccc3)nc2s1

Standard InChI:  InChI=1S/C25H22N6O2S3/c1-3-14-34-25-29-31-19(21(27-23(31)36-25)16-8-6-5-7-9-16)15-26-28-24-30(22(33)20(4-2)35-24)17-10-12-18(32)13-11-17/h3,5-13,15,20,32H,1,4,14H2,2H3/b26-15+,28-24-

Standard InChI Key:  ZIKCVIFCKUIPNS-QPXIHTFASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4569425

   ---

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: 534.69

Molecular Weight (Monoisotopic): 534.0966

AlogP: 5.69

#Rotatable Bonds: 8

Polar Surface Area: 95.45

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.66

CX Basic pKa: 1.67

CX LogP: 6.85

CX LogD: 6.83

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.14

Np Likeness Score: -1.40

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