(S)-2-(2-(6-benzyl-5-chloro-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)phenylsulfonyl)benzamide

ID: ALA4217239

Chembl Id: CHEMBL4217239

PubChem CID: 122212450

Max Phase: Preclinical

Molecular Formula: C41H42ClF4N7O8S

Molecular Weight: 904.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CC(=O)N(C[C@@H](NC(=O)Nc2nc(Cl)c(Cc3ccccc3)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/C41H42ClF4N7O8S/c1-39(2,3)30(21-53-32(55)19-40(4,5)20-33(53)56)48-38(59)50-35-37(58)52(29(34(42)49-35)17-23-9-7-6-8-10-23)22-31(54)47-28-18-25(43)13-16-27(28)36(57)51-62(60,61)26-14-11-24(12-15-26)41(44,45)46/h6-16,18,30H,17,19-22H2,1-5H3,(H,47,54)(H,51,57)(H2,48,49,50,59)/t30-/m1/s1

Standard InChI Key:  RPZUMNMATJQMKI-SSEXGKCCSA-N

Alternative Forms

1. Parent:

   

   ALA4217239

   ---

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: 904.34

Molecular Weight (Monoisotopic): 903.2440

AlogP: 6.11

#Rotatable Bonds: 12

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: 6.20

CX LogD: 5.26

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.10

Np Likeness Score: -1.24

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