Grazoprevir

Antiviral drug used in combination with elbasvir for the treatment of chronic hepatitis C virus (HCV) infection, particularly genotypes 1 and 4. It inhibits the HCV NS3/4A protease, preventing viral polyprotein processing and thereby suppressing viral replication

CAS Number: 1350514-68-9

Molecular Mass: 766.91 g/mol

Formula: C₃₈H₅₀N₆O₉S

Smiles: O=C1OC2CC2CCCCCC=3N=C4C=CC(OC)=CC4=NC3OC5CN(C(=O)C(N1)C(C)(C)C)C(C(=O)NC6(C(=O)NS(=O)(=O)C7CC7)CC6C=C)C5

Synonymes:

Grazoprevir, MK 5172, Cyclopropanecarboxamide, N-[[[(1R,2R)-2-[5-(3-hydroxy-6-methoxy-2-quinoxalinyl)pentyl]cyclopropyl]oxy]carbonyl]-3-methyl-L-valyl-(4R)-4-hydroxy-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenyl-, cyclic (1→2)-ether, (1R,2S)-

Bioactivity: HCV NS3/4A protease inhibitor; antiviral agent

Solubility in Different Solvents

Solvent	Temperature [K]	Crystal form	Solubility [mg/mL]	Reference
Acetonitrile	298.0	Monohydrate	88.1	-
Cyclohexane	298.0	Monohydrate	0.0019^?	-

Thermodynamic parameters of solution

Solvent	Temperature [K]	Crystal form	ΔH_sol [kJ/mol]	ΔS_sol [J/mol/K]	ΔG_sol [kJ/mol]	Reference
Acetonitrile	298.0	Monohydrate	-	-	5.36	-
Cyclohexane	298.0	Monohydrate	-	-	31.9	-

Molecule 3D descriptors

Descriptor	Value
PMI1	9693.8294
PMI2	16396.0982
PMI3	23698.8561
NPR1	0.4090
NPR2	0.6919
RadiusOfGyration	5.6974
InertialShapeFactor	0.0001
Eccentricity	0.9125
Asphericity	0.2375
SpherocityIndex	0.2028
PBF	1.2237