(S)-2-(2-(5-chloro-6-(2-cyclohexylethyl)-3-(3-(1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl)ureido)-2-oxopyrazin-1(2H)-yl)acetamido)-4-fluoro-N-((4-(trifluoromethyl)phenyl)sulfonyl)benzamide

ID: ALA4212267

Chembl Id: CHEMBL4212267

PubChem CID: 145964824

Max Phase: Preclinical

Molecular Formula: C42H50ClF4N7O8S

Molecular Weight: 924.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CC(=O)N(C[C@@H](NC(=O)Nc2nc(Cl)c(CCC3CCCCC3)n(CC(=O)Nc3cc(F)ccc3C(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2=O)C(C)(C)C)C(=O)C1

Standard InChI:  InChI=1S/C42H50ClF4N7O8S/c1-40(2,3)31(22-54-33(56)20-41(4,5)21-34(54)57)49-39(60)51-36-38(59)53(30(35(43)50-36)18-11-24-9-7-6-8-10-24)23-32(55)48-29-19-26(44)14-17-28(29)37(58)52-63(61,62)27-15-12-25(13-16-27)42(45,46)47/h12-17,19,24,31H,6-11,18,20-23H2,1-5H3,(H,48,55)(H,52,58)(H2,49,50,51,60)/t31-/m1/s1

Standard InChI Key:  OJQKECHHXDPFRA-WJOKGBTCSA-N

Alternative Forms

1. Parent:

   

   ALA4212267

   ---

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: 924.41

Molecular Weight (Monoisotopic): 923.3066

AlogP: 7.04

#Rotatable Bonds: 13

Polar Surface Area: 205.74

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.24

CX Basic pKa: ┄

CX LogP: 7.12

CX LogD: 6.17

Aromatic Rings: 3

Heavy Atoms: 63

QED Weighted: 0.10

Np Likeness Score: -1.19

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