2-[(2-Ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-ylmethylene)hydrazono]-4-methyl-2,3-dihydrothiazole-5-carboxylic acid ethyl ester

ID: ALA4461800

PubChem CID: 155528888

Max Phase: Preclinical

Molecular Formula: C20H20N6O2S2

Molecular Weight: 440.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1s/c(=N\N=C\c2c(-c3ccccc3)nc3sc(CC)nn23)[nH]c1C

Standard InChI:  InChI=1S/C20H20N6O2S2/c1-4-15-25-26-14(16(23-20(26)29-15)13-9-7-6-8-10-13)11-21-24-19-22-12(3)17(30-19)18(27)28-5-2/h6-11H,4-5H2,1-3H3,(H,22,24)/b21-11+

Standard InChI Key:  QLCVXILIPFXGTO-SRZZPIQSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4461800

   ---

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: 440.55

Molecular Weight (Monoisotopic): 440.1089

AlogP: 3.83

#Rotatable Bonds: 6

Polar Surface Area: 97.00

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.46

CX Basic pKa: 2.33

CX LogP: 4.46

CX LogD: 3.72

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.28

Np Likeness Score: -1.92

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