4-{2-[(2-Ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-ylmethylene)hydrazono]-4-phenylthiazol-3-yl}phenol

ID: ALA4449971

PubChem CID: 155521409

Max Phase: Preclinical

Molecular Formula: C28H22N6OS2

Molecular Weight: 522.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1nn2c(/C=N/N=c3\scc(-c4ccccc4)n3-c3ccc(O)cc3)c(-c3ccccc3)nc2s1

Standard InChI:  InChI=1S/C28H22N6OS2/c1-2-25-32-34-23(26(30-27(34)37-25)20-11-7-4-8-12-20)17-29-31-28-33(21-13-15-22(35)16-14-21)24(18-36-28)19-9-5-3-6-10-19/h3-18,35H,2H2,1H3/b29-17+,31-28-

Standard InChI Key:  WDMVDBDAZOBLBA-BASWLSFOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4449971

   ---

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: 522.66

Molecular Weight (Monoisotopic): 522.1297

AlogP: 6.18

#Rotatable Bonds: 6

Polar Surface Area: 80.07

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.43

CX Basic pKa: 2.01

CX LogP: 6.74

CX LogD: 6.74

Aromatic Rings: 6

Heavy Atoms: 37

QED Weighted: 0.21

Np Likeness Score: -1.49

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