N-[2-Ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-ylmethylene]-N'-[4-(4-nitrophenyl)-3H-thiazol-2-ylidene]hydrazine

ID: ALA4558836

PubChem CID: 155557520

Max Phase: Preclinical

Molecular Formula: C22H16N8O4S2

Molecular Weight: 520.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1nn2c(/C=N/N=c3/[nH]c(-c4ccc([N+](=O)[O-])cc4)cs3)c(-c3ccc([N+](=O)[O-])cc3)nc2s1

Standard InChI:  InChI=1S/C22H16N8O4S2/c1-2-19-27-28-18(20(25-22(28)36-19)14-5-9-16(10-6-14)30(33)34)11-23-26-21-24-17(12-35-21)13-3-7-15(8-4-13)29(31)32/h3-12H,2H2,1H3,(H,24,26)/b23-11+

Standard InChI Key:  YSVBNRLPWJQXRZ-FOKLQQMPSA-N

Molfile:  

 
     RDKit          2D

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   34.1363  -15.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6640  -16.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9296  -16.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   32.4376  -17.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.3594  -16.6038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9584  -17.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.5820  -10.9258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   28.8250  -10.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0
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  2  3  2  0
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 19 20  1  0
 20 21  2  0
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  7 23  1  0
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 25 26  2  0
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 20 28  1  0
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M  CHG  4  25   1  27  -1  34   1  36  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4558836

   ---

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: 520.56

Molecular Weight (Monoisotopic): 520.0736

AlogP: 4.83

#Rotatable Bonds: 7

Polar Surface Area: 156.98

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.37

CX Basic pKa: 2.80

CX LogP: 5.00

CX LogD: 4.96

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.18

Np Likeness Score: -1.84

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