2-{[6-(4-Bromophenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazol-5-ylmethylene]hydrazono}-3-(4-hydroxyphenyl)-4-methyl-2,3-dihydrothiazole-5-carboxylic acid ethyl ester

ID: ALA4465706

PubChem CID: 155531269

Max Phase: Preclinical

Molecular Formula: C26H23BrN6O3S2

Molecular Weight: 611.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1s/c(=N\N=C\c2c(-c3ccc(Br)cc3)nc3sc(CC)nn23)n(-c2ccc(O)cc2)c1C

Standard InChI:  InChI=1S/C26H23BrN6O3S2/c1-4-21-31-33-20(22(29-25(33)37-21)16-6-8-17(27)9-7-16)14-28-30-26-32(18-10-12-19(34)13-11-18)15(3)23(38-26)24(35)36-5-2/h6-14,34H,4-5H2,1-3H3/b28-14+,30-26-

Standard InChI Key:  ZYVWDHJMGXJIIE-QIZPUFOESA-N

Molfile:  

 
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   38.1984  -25.3435    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4465706

   ---

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: 611.55

Molecular Weight (Monoisotopic): 610.0456

AlogP: 5.76

#Rotatable Bonds: 7

Polar Surface Area: 106.37

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.88

CX Basic pKa: 1.96

CX LogP: 6.85

CX LogD: 6.84

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.14

Np Likeness Score: -1.53

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