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Heterocyclic building blocks

Simeprevir

Also known as TMC 435, TMC 435350, simeprevirum

CAS 923604-59-5Formula C38H47N5O7S2Molar mass 749.96 g/molEC 689-150-1
GHS signal word: Warning. Pictograms: Harmful or irritant, Serious health hazard, Hazardous to the environment 9 suppliers listed
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Simeprevir chemical structure, C38H47N5O7S2, CAS 923604-59-5
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
923604-59-5
Formula
C38H47N5O7S2
Appearance
White to almost white powder
Solubility
Practically insoluble in water over a wide pH range
HS code
293590
Category
Heterocyclic building blocks
Illustrative photo, fine white powder in a white HDPE jar on a laboratory bench
Typical packagingIllustrative packaging image, not the actual product

What is Simeprevir?

Plain description, key identifiers and synonyms

Simeprevir is a lactam and an azamacrocycle.

Identifiers

Registry numbers, names and line notations, tap to copy

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
CAS number
923604-59-5 CAS number cross-checkedOther or deprecated CAS: 1217263-04-1
EC number
689-150-1
Molecular formula
C38H47N5O7S2
UNII
9WS5RD66HZ
MDL number
MFCD25563225
InChIKey
JTZZSQYMACOLNN-VDWJNHBNSA-N
InChI
InChI=1S/C38H47N5O7S2/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,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1
Canonical SMILES
COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCN(C)C(=O)C4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
Isomeric SMILES
CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C\[C@@H]5C[C@]5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC

Synonyms

  • TMC 435
  • TMC 435350
  • simeprevirum
  • 435, TMC
  • 435350, TMC
  • Olysio
  • Simeprevir sodium
  • HCV-PI
  • N-cyclopropylsulfonyl-[[2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methyl-4-quinolyl]oxy]-methyl-dioxo-[?]carboxamide
  • US8741926, 47
  • US8754106, 47

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

Appearance
White to almost white powderexp.
Solubility
Practically insoluble in water over a wide pH rangeexp.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
749.96 g/molcalc.
Exact mass
749.2917 Dacalc.
LogP (octanol/water)
5.25calc.
Topological polar surface area
156.9 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
10calc.
Rotatable bonds
8calc.
Heavy atoms
52calc.
Rings
7calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.55calc.
Formal charge
0calc.
Stereocentres
5calc.
Lipinski rule of five
Fails (2 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C1NCCCCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(Oc3cc(-c4nccs4)nc4ccccc34)CC12

O=C1NCCCCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(Oc3cc(-c4nccs4)nc4ccccc34)CC12

7 rings, 45 atoms.

2 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Warning
GHS07: Harmful or irritant
Harmful or irritant
GHS08: Serious health hazard
Serious health hazard
GHS09: Hazardous to the environment
Hazardous to the environment

Hazard statements

  • H302Harmful if swallowed.
  • H319Causes serious eye irritation.
  • H361fdSuspected of damaging fertility. Suspected of damaging the unborn child.
  • H362May cause harm to breast-fed children.
  • H410Very toxic to aquatic life with long lasting effects.
  • H413May cause long lasting harmful effects to aquatic life.
Precautionary statements (16)
  • P203Obtain, read and follow all safety instructions before use.
  • P260Do not breathe dust, fume, gas, mist, vapours or spray.
  • P263Avoid contact during pregnancy and while nursing.
  • P264Wash skin thoroughly after handling.
  • P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
  • P270Do not eat, drink or smoke when using this product.
  • P273Avoid release to the environment.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P301 + P317If swallowed: Get medical help.
  • P305 + P351 + P338If in eyes: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
  • P318If exposed or concerned, get medical advice.
  • P330Rinse mouth.
  • P337 + P317If eye irritation persists: Get medical help.
  • P391Collect spillage.
  • P405Store locked up.
  • P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

Simeprevir suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

All 9 suppliers
9 of 9 offers

Suppliers marked Unclaimed profile have not claimed their profile yet. They are not verified by CompoundList, their offers are price on request and details may have changed, so please confirm them with the supplier. Company representatives can claim a profile with a business email on the company's own website domain. Our team verifies each claim and sends the result by email.

Where suppliers are based

9 suppliers in 3 countries

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Simeprevir price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Treatment of chronic hepatitis.

Antiviral Agents, Protease Inhibitors.

Medicaton.

Pharmacological actions

  • Antiviral Agents
  • Protease Inhibitors

Pharmacology

Simeprevir is a Hepatitis C Virus NS3/4A Protease Inhibitor. The mechanism of action of simeprevir is as a HCV NS3/4A Protease Inhibitor, and Cytochrome P450 3A4 Inhibitor, and P-Glycoprotein Inhibitor, and Organic Anion Transporting Polypeptide 1B1 Inhibitor, and Organic Anion Transporting Polypeptide 1B3 Inhibitor, and Cytochrome P450 1A2 Inhibitor, and Breast Cancer Resistance Protein Inhibitor, and Bile Salt Export Pump Inhibitor, and Multidrug Resistance-Associated Protein 2 Inhibitor, and Sodium Taurocholate Co-transporting Polypeptide Inhibitor.

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Simeprevir is traded under.

HS 2935.90Indicative HS code

Sulphonamides, other

World exports in 2024
$5.64B
−11.0% vs 2023, imports $8.56B
2019 to 2024
Top exporters
  1. Ireland43.1%
  2. China12.0%
  3. India * partner reported9.5%
Top importers
  1. United States23.6%
  2. Slovenia19.1%
  3. Spain11.7%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Simeprevir is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Simeprevir, based on the data on this page

What is Simeprevir?

Simeprevir is a lactam and an azamacrocycle.

What is the CAS number of Simeprevir?

The CAS registry number of Simeprevir is 923604-59-5. Other or deprecated CAS numbers: 1217263-04-1.

What is the molecular formula and weight of Simeprevir?

The molecular formula of Simeprevir is C38H47N5O7S2 and its molar mass is 749.96 g/mol.

What is Simeprevir used for?

Treatment of chronic hepatitis. Antiviral Agents, Protease Inhibitors. Medicaton.

Is Simeprevir hazardous?

Simeprevir carries the GHS signal word "Warning". Main hazards: harmful if swallowed, causes serious eye irritation, suspected of damaging fertility. suspected of damaging the unborn child. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Simeprevir?

Simeprevir is usually classified under HS code 293590 (Sulphonamides, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Simeprevir?

CompoundList lists 9 suppliers of Simeprevir in China, United States and Ukraine. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Simeprevir?

Suppliers quote Simeprevir on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Simeprevir

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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