2-(2-(3-(2-Benzoylhydrazinyl)-6-benzyl-5-chloro-2-oxopyrazin-1(2H)-yl)acetamido)-N-((4-(trifluoromethyl)phenyl)sulfonyl)benzamide

ID: ALA4204522

Chembl Id: CHEMBL4204522

PubChem CID: 145977576

Max Phase: Preclinical

Molecular Formula: C34H26ClF3N6O6S

Molecular Weight: 739.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1c(Cc2ccccc2)c(Cl)nc(NNC(=O)c2ccccc2)c1=O)Nc1ccccc1C(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C34H26ClF3N6O6S/c35-29-27(19-21-9-3-1-4-10-21)44(33(48)30(40-29)41-42-31(46)22-11-5-2-6-12-22)20-28(45)39-26-14-8-7-13-25(26)32(47)43-51(49,50)24-17-15-23(16-18-24)34(36,37)38/h1-18H,19-20H2,(H,39,45)(H,40,41)(H,42,46)(H,43,47)

Standard InChI Key:  CSIBHHXDMDHLAW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4204522

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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: 739.13

Molecular Weight (Monoisotopic): 738.1275

AlogP: 5.02

#Rotatable Bonds: 11

Polar Surface Area: 168.36

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.23

CX Basic pKa: 0.98

CX LogP: 5.80

CX LogD: 4.86

Aromatic Rings: 5

Heavy Atoms: 51

QED Weighted: 0.14

Np Likeness Score: -1.45

References

1. Belfrage AK, Abdurakhmanov E, Åkerblom E, Brandt P, Alogheli H, Neyts J, Danielson UH, Sandström A..  (2018)  Pan-NS3 protease inhibitors of hepatitis C virus based on an R3-elongated pyrazinone scaffold.,  148  [PMID:29477077] [10.1016/j.ejmech.2018.02.032]

Source

Source(1):

• Scientific Literature