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

ID: ALA4534015

PubChem CID: 155546834

Max Phase: Preclinical

Molecular Formula: C28H20Br2N6OS2

Molecular Weight: 680.45

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H20Br2N6OS2/c1-2-25-34-36-23(26(32-27(36)39-25)18-5-9-20(30)10-6-18)15-31-33-28-35(21-11-13-22(37)14-12-21)24(16-38-28)17-3-7-19(29)8-4-17/h3-16,37H,2H2,1H3/b31-15+,33-28-

Standard InChI Key:  WQEUZRAREGDFOU-ZRKJDBAVSA-N

Molfile:  

 
     RDKit          2D

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   41.1036  -11.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7300  -10.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   39.9960  -11.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4372  -11.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6326  -11.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.9502  -12.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0722  -10.8255    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   39.8507  -16.5033    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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 12 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4534015

   ---

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: 680.45

Molecular Weight (Monoisotopic): 677.9507

AlogP: 7.70

#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: 2.00

CX LogP: 8.28

CX LogD: 8.27

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.14

Np Likeness Score: -1.47

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