Simeprevir

Description

Simeprevir · CAS 923604-59-5 · C38H47N5O7S2. UNII 9WS5RD66HZ. Melting Point: 225.

Identification

CAS Registry Number	923604-59-5
PubChem CID	24873435
Molecular formula	C38H47N5O7S2
IUPAC name	(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
UNII (FDA)	9WS5RD66HZ

Computed Descriptors

Molecular Weight	749.9
XLogP3	4.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	749.29169120
Monoisotopic Mass	749.29169120
Topological Polar Surface Area	194
Heavy Atom Count	52
Formal Charge	0

Physical & Chemical Properties

Melting Point	225

Physical description & handling notes

• White to almost white powder
• Insoluble
• Practically insoluble in water over a wide pH range
• Practically insoluble in propylene glycol; very slightly soluble in ethanol; slightly soluble in acetone. Soluble in dichloromethane; freely soluble in some organic solvents
• Oral: Capsules 150 mg simeprevir (as simeprevir sodium), Galexos (Janssen).
• Oral: Capsules: 150 mg (of simeprevir) Olysio (Janssen).

GHS Hazard Classification

Reported hazard statements	H302 (50%), H319 (100%), H362 (50%), H410 (50%), H413 (50%)

Documented Uses

• Antiviral Agents; Protease Inhibitors
• Simeprevir is an oral, direct acting hepatitis C virus (HCV) protease inhibitor that is no longer available but was previously used in combination with other antiviral agents in the treatment of chronic hepatitis C, genotypes 1 and 4, but subsequently was withdrawn. Simeprevir has been linked to isolated, rare instances of mild, acute liver injury during treatment and to occasional cases of hepatic decompensation in patients with preexisting cirrhosis.
• Breast Feeding; Lactation; Milk, Human; Antiviral Agents; Protease Inhibitors
• Olysio is a hepatitis C virus (HCV) NS3/4A protease inhibitor indicated for the treatment of chronic hepatitis C (CHC) genotype 1 infection as a component of a combination antiviral treatment regimen. /Included in US product label/
• Olysio monotherapy is not recommended.
• Olysio combination with peginterferon alfa and ribavirin: screening patients with hepatitis C virus (HCV) genotype 1a infection for the presence of virus with the NS3 Q80K polymorphism is strongly recommended and alternative therapy should be considered if HCV genotype 1a with Q80K is detected.

Synonyms

SIMEPREVIR; 923604-59-5; TMC435350; TMC-435; TMC 435; TMC435; TMC 435350; TMC-435350; DTXSID20919221; 9WS5RD66HZ; simeprevirum; 435, TMC; 435350, TMC; RefChem:183072; J05AP05; DTXCID001510258

Frequently Asked Questions

What are the CAS number and molecular formula of Simeprevir?

CAS 923604-59-5; molecular formula C38H47N5O7S2; molecular weight — g/mol.

What other names is Simeprevir known by?

SIMEPREVIR, 923604-59-5, TMC435350, TMC-435, TMC 435, TMC435.

Is Simeprevir classified as hazardous?

Hazard statements reported: H302, H319, H362, H410, H413.

What are the key physical properties of Simeprevir?

Melting Point: 225.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.