Acetic acid 2-[2-{[2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-ylmethylene]hydrazono}-3-(4-hydroxyphenyl)-4-oxothiazolidin-5-yl]ethyl ester

ID: ALA4462708

PubChem CID: 155529216

Max Phase: Preclinical

Molecular Formula: C26H23N7O6S2

Molecular Weight: 593.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1nn2c(/C=N/N=C3\SC(CCOC(C)=O)C(=O)N3c3ccc(O)cc3)c(-c3ccc([N+](=O)[O-])cc3)nc2s1

Standard InChI:  InChI=1S/C26H23N7O6S2/c1-3-22-30-32-20(23(28-25(32)41-22)16-4-6-18(7-5-16)33(37)38)14-27-29-26-31(17-8-10-19(35)11-9-17)24(36)21(40-26)12-13-39-15(2)34/h4-11,14,21,35H,3,12-13H2,1-2H3/b27-14+,29-26-

Standard InChI Key:  SOZYVYSUWJFPKJ-JRYDMJMZSA-N

Molfile:  

 
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M  CHG  2  37   1  39  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4462708

   ---

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: 593.65

Molecular Weight (Monoisotopic): 593.1151

AlogP: 4.43

#Rotatable Bonds: 9

Polar Surface Area: 164.89

Molecular Species: NEUTRAL

HBA: 13

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.30

CX Basic pKa: 1.95

CX LogP: 4.60

CX LogD: 4.55

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.13

Np Likeness Score: -1.27

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