simeprevir (Q7517689)

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chemical compound

Olysio®
simeprevir sodium
TMC 435
TMC 435350
TMC-435
TMC435
Simeprevir

Language	Label	Description	Also known as
English	simeprevir	chemical compound	Olysio® simeprevir sodium TMC 435 TMC 435350 TMC-435 TMC435 Simeprevir

Statements

type of chemical entity

0 references

N-[17-[2-(4-isopropylthiazole-2-yl)-7-methoxy-8-methylquinolin-4-yloxy]-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carbonyl](cyclopropyl)sulfonamide

1 reference

based on heuristic

inferred from InChIKey

0 references

chemical structure

Simeprevir.svg
512 × 590; 12 KB

0 references

749.292 dalton

1 reference

language of work or name

SIMEPREVIR (English)

19 October 2016

chemical formula

C₃₈H₄₇N₅O₇S₂

1 reference

language of work or name

SIMEPREVIR (English)

18 November 2016

canonical SMILES

CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC

1 reference

language of work or name

SIMEPREVIR (English)

18 November 2016

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

1 reference

language of work or name

SIMEPREVIR (English)

18 November 2016

defined daily dose

0.15 gram

route of administration

oral administration

1 reference

https://www.whocc.no/atc_ddd_index/?code=J05AE14

active ingredient in

1 reference

14 February 2018

medical condition treated

1 reference

Drug Indications Extracted from FAERS

2 October 2018

liver cirrhosis

1 reference

Drug Indications Extracted from FAERS

2 October 2018

22 November 2013

Food and Drug Administration

1 reference

Inxight: Drugs Database

2 November 2018

https://drugs.ncats.io/drug/9WS5RD66HZ

http://www.accessdata.fda.gov/drugsatfda_docs/label/2013/205123s000lbledt.pdf

pregnancy category

US pregnancy category C

1 reference

imported from Wikimedia project

English Wikipedia

LiverTox likelihood score

LiverTox toxicity likelihood category D

1 reference

8 April 2021

https://www.ncbi.nlm.nih.gov/books/n/livertox/Simeprevir

18 January 2018

xenobiotic-transporting ATPase inhibitor

1 reference

5 March 2018

antiviral agent

1 reference

Medical Subject Headings

MeSH descriptor ID

15 March 2018

protease inhibitor

1 reference

Medical Subject Headings

MeSH descriptor ID

15 March 2018

essential medicine

0 references

Commons category

Simeprevir

0 references

CAS COVID-19 Anti-Viral Candidate Compounds

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Identifiers

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

1 reference

language of work or name

SIMEPREVIR (English)

18 November 2016

JTZZSQYMACOLNN-VDWJNHBNSA-N

2 references

language of work or name

SIMEPREVIR (English)

18 November 2016

ChEBI release 2020-09-01

CAS Registry Number

2 references

Global Substance Registration System

language of work or name

simeprevir (English)

18 November 2016

JTZZSQYMACOLNN-VDWJNHBNSA-N

CAS Common Chemistry

10 April 2021

https://commonchemistry.cas.org/detail?cas_rn=923604-59-5

1 reference

language of work or name

Simeprevir (English)

18 November 2016

2 references

language of work or name

SIMEPREVIR (English)

18 November 2016

matched by identifier from

JTZZSQYMACOLNN-VDWJNHBNSA-N

mapping relation type

2 references

ChEBI release 2019-10-02

matched by identifier from

International Chemical Identifier

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

1 reference

language of work or name

SIMEPREVIR (English)

18 November 2016

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

JTZZSQYMACOLNN-VDWJNHBNSA-N

UniChem compound ID

1 reference

1 reference

Hazardous Substances Data Bank

publication date

28 October 2019

Simeprevir (English)

10 May 2021

DSSTox substance ID

1 reference

matched by identifier from

JTZZSQYMACOLNN-VDWJNHBNSA-N

DSSTOX compound identifier

DTXCID801348156

0 references

0 references

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

27 December 2018

(1R,4R,6S,7Z,15R,17R)-N-(cyclopropanesulfonyl)-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 (English)

CAS no.: 923604-59-5 (English)

ECHA Substance Infocard ID

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

27 December 2018

(1R,4R,6S,7Z,15R,17R)-N-(cyclopropanesulfonyl)-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 (English)

CAS no.: 923604-59-5 (English)

1 reference

language of work or name

Simeprevir (English)

publication date

17 November 2015

0 references

Guide to Pharmacology Ligand ID

1 reference

IUPHAR/BPS Guide to PHARMACOLOGY

Guide to Pharmacology Ligand ID

language of work or name

simeprevir (English)

18 November 2016

MeSH descriptor ID

subject named as

Simeprevir

1 reference

Medical Subject Headings

MeSH descriptor ID

14 March 2018

D02.886.590.700.700

0 references

D03.633.300.819

0 references

1 reference

Global Substance Registration System

language of work or name

simeprevir (English)

18 November 2016

1 reference

matched by identifier from

JTZZSQYMACOLNN-VDWJNHBNSA-N

2 references

Global Substance Registration System

language of work or name

simeprevir (English)

18 November 2016

matched by identifier from

JTZZSQYMACOLNN-VDWJNHBNSA-N

MedlinePlus drug identifier

0 references

1 reference

Global Substance Registration System

language of work or name

simeprevir (English)

18 November 2016

Probes And Drugs ID

0 references

1 reference

1 reference

language of work or name

Simeprevir (English)

19 January 2016

0 references

0 references

electronic Essential Medicines List medicine ID

0 references

0 references

Microsoft Academic ID

0 references

1 reference

26 January 2022

https://docs.openalex.org/download-snapshot/snapshot-data-format

PDB structure ID

1 reference

Protein Data Bank

PDB structure ID

language of work or name

3KEE (English)

19 October 2016

1 reference

Global Substance Registration System

language of work or name

simeprevir (English)

18 November 2016

WikiProjectMed ID

0 references

Sitelinks

Wikipedia(18 entries)

Wikibooks(0 entries)

Wikinews(0 entries)

Wikiquote(0 entries)

Wikisource(0 entries)

Wikiversity(0 entries)

Wikivoyage(0 entries)

Wiktionary(0 entries)

Multilingual sites(1 entry)

commonswiki Category:Simeprevir

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