SIMEPREVIR SODIUM

Search structure
Trade Names:
Synonyms:
Status: Approved (2013)
Entry Type: Small molecule
Molecule Category: Salt
UNII: 16U7H60184
Parent Compound: SIMEPREVIR

Structure
InChI Key LLXQGDWGCCKOQP-MVZLLIIPSA-M
Smile COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)[N-]S(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.[Na+]
InChI
InChI=1S/C38H47N5O7S2.Na/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25;/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H2,41,42,44,46);/q;+1/p-1/b10-8-;/t23-,24-,27-,28-,38-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H46N5NaO7S2
Molecular Weight 771.94
AlogP 5.25
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 156.89
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 52.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Hepatitis C virus serine protease, NS3/NS4A inhibitor FDA

Related Entries

Scaffolds

Parent

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Investigations
18.12
General disorders and administration site conditions
13.11
Blood and lymphatic system disorders
8.2
Skin and subcutaneous tissue disorders
8.13
Hepatobiliary disorders
7.54
Injury, poisoning and procedural complications
7.3
Gastrointestinal disorders
6.14
Infections and infestations
5.38
Nervous system disorders
5.05
Metabolism and nutrition disorders
3.63
Psychiatric disorders
3.11
Vascular disorders
2.63
Respiratory, thoracic and mediastinal disorders
2.49
Cardiac disorders
2.07

Cross References

Resources Reference
ChEMBL CHEMBL3137358
FDA SRS 16U7H60184
PubChem 46866715
CONTENTS