4-[2-{[6-(4-Bromophenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazol-5-ylmethylene]hydrazono}-4-(4-nitrophenyl)thiazol-3-yl]phenol

ID: ALA4550734

PubChem CID: 155554854

Max Phase: Preclinical

Molecular Formula: C28H20BrN7O3S2

Molecular Weight: 646.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1nn2c(/C=N/N=c3\scc(-c4ccc([N+](=O)[O-])cc4)n3-c3ccc(O)cc3)c(-c3ccc(Br)cc3)nc2s1

Standard InChI:  InChI=1S/C28H20BrN7O3S2/c1-2-25-33-35-23(26(31-27(35)41-25)18-3-7-19(29)8-4-18)15-30-32-28-34(20-11-13-22(37)14-12-20)24(16-40-28)17-5-9-21(10-6-17)36(38)39/h3-16,37H,2H2,1H3/b30-15+,32-28-

Standard InChI Key:  OIPQLODOTUGOMK-OTCZRHILSA-N

Molfile:  

 
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    4.5276  -25.2061    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  39   1  41  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4550734

   ---

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: 646.55

Molecular Weight (Monoisotopic): 645.0252

AlogP: 6.85

#Rotatable Bonds: 7

Polar Surface Area: 123.21

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.18

CX Basic pKa: 1.99

CX LogP: 7.45

CX LogD: 7.44

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.12

Np Likeness Score: -1.68

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