2-[(2-Ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-ylmethylene)-hydrazono]-3-(4-hydroxyphenyl)-4-methyl-2,3-dihydrothiazole-5-carboxylic acid ethyl ester

ID: ALA4542841

PubChem CID: 155551996

Max Phase: Preclinical

Molecular Formula: C26H24N6O3S2

Molecular Weight: 532.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1s/c(=N\N=C\c2c(-c3ccccc3)nc3sc(CC)nn23)n(-c2ccc(O)cc2)c1C

Standard InChI:  InChI=1S/C26H24N6O3S2/c1-4-21-30-32-20(22(28-25(32)36-21)17-9-7-6-8-10-17)15-27-29-26-31(18-11-13-19(33)14-12-18)16(3)23(37-26)24(34)35-5-2/h6-15,33H,4-5H2,1-3H3/b27-15+,29-26-

Standard InChI Key:  DKVBHYQCIFIYPB-FQVPYNAUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4542841

   ---

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: 532.65

Molecular Weight (Monoisotopic): 532.1351

AlogP: 5.00

#Rotatable Bonds: 7

Polar Surface Area: 106.37

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.88

CX Basic pKa: 1.96

CX LogP: 6.08

CX LogD: 6.07

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.18

Np Likeness Score: -1.51

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