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

ID: ALA4587856

PubChem CID: 155567456

Max Phase: Preclinical

Molecular Formula: C28H20N8O5S2

Molecular Weight: 612.65

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([N+](=O)[O-])cc3)nc2s1

Standard InChI:  InChI=1S/C28H20N8O5S2/c1-2-25-32-34-23(26(30-27(34)43-25)18-5-9-21(10-6-18)36(40)41)15-29-31-28-33(19-11-13-22(37)14-12-19)24(16-42-28)17-3-7-20(8-4-17)35(38)39/h3-16,37H,2H2,1H3/b29-15+,31-28-

Standard InChI Key:  HWUZMXRWRKCDQS-KDVXYHHUSA-N

Molfile:  

 
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 19 23  1  0
 26 29  1  0
  7 30  1  0
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 20 32  1  0
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 12 38  1  0
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 35 41  1  0
M  CHG  4  38   1  40  -1  41   1  43  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4587856

   ---

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: 612.65

Molecular Weight (Monoisotopic): 612.0998

AlogP: 6.00

#Rotatable Bonds: 8

Polar Surface Area: 166.35

Molecular Species: NEUTRAL

HBA: 13

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.18

CX Basic pKa: 1.98

CX LogP: 6.62

CX LogD: 6.61

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.13

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