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

ID: ALA5287311

Max Phase: Preclinical

Molecular Formula: C27H24N6O2S3

Molecular Weight: 560.73

Names and Identifiers

Canonical SMILES:  CCc1ccc(NC(=O)CSc2nc3ccc(NC(=O)CSc4nnc(-c5ccccc5)[nH]4)cc3s2)cc1

Standard InChI:  InChI=1S/C27H24N6O2S3/c1-2-17-8-10-19(11-9-17)28-24(35)16-37-27-30-21-13-12-20(14-22(21)38-27)29-23(34)15-36-26-31-25(32-33-26)18-6-4-3-5-7-18/h3-14H,2,15-16H2,1H3,(H,28,35)(H,29,34)(H,31,32,33)

Standard InChI Key:  GODKGWMISMMYGY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5287311

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 560.73

Molecular Weight (Monoisotopic): 560.1123

AlogP: 6.11

#Rotatable Bonds: 10

Polar Surface Area: 112.66

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.31

CX Basic pKa: 1.78

CX LogP: 5.84

CX LogD: 5.80

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.18

Np Likeness Score: -2.02

References

1. Voss S, Nitsche C..  (2021)  Targeting the protease of West Nile virus.,  12  (8.0): [PMID:34458734] [10.1039/D1MD00080B]

Source

Source(1):

• Scientific Literature