N-(4-ethylphenyl)-2-(6-(2-(4-methyl-5-phenyl-4H-1,2,4-triazol-3-ylthio)acetamido)benzo[d]thiazol-2-ylthio)acetamide

ID: ALA3344317

PubChem CID: 71663125

Max Phase: Preclinical

Molecular Formula: C28H26N6O2S3

Molecular Weight: 574.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(NC(=O)CSc2nc3ccc(NC(=O)CSc4nnc(-c5ccccc5)n4C)cc3s2)cc1

Standard InChI:  InChI=1S/C28H26N6O2S3/c1-3-18-9-11-20(12-10-18)29-25(36)17-38-28-31-22-14-13-21(15-23(22)39-28)30-24(35)16-37-27-33-32-26(34(27)2)19-7-5-4-6-8-19/h4-15H,3,16-17H2,1-2H3,(H,29,36)(H,30,35)

Standard InChI Key:  GKVWJXCPRPFPSF-UHFFFAOYSA-N

Molfile:  

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   12.9238   -6.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3344317

   N-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 574.76

Molecular Weight (Monoisotopic): 574.1279

AlogP: 6.12

#Rotatable Bonds: 10

Polar Surface Area: 101.80

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.18

CX Basic pKa: 1.56

CX LogP: 6.07

CX LogD: 6.07

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: -2.29

References

1. Bhakat S, Karubiu W, Jayaprakash V, Soliman ME..  (2014)  A perspective on targeting non-structural proteins to combat neglected tropical diseases: Dengue, West Nile and Chikungunya viruses.,  87  [PMID:25305334] [10.1016/j.ejmech.2014.10.010]

Source

Source(1):

• Scientific Literature