Drug Information
| Drug General Information | Top | |||
|---|---|---|---|---|
| Drug ID |
D00TLP
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| Former ID |
DNCL003637
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| Drug Name |
Simeprevir
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| Synonyms |
TMC436
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| Drug Type |
Small molecular drug
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| Indication | Chronic HCV-1 infection [ICD-11: 1E51.1; ICD-10: B18.2] | Approved | [1], [2] | |
| Therapeutic Class |
Antiinfective Agents
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| Company |
Johnson & Johnson
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| Structure |
 |
Download2D MOL |
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| Formula |
C38H47N5O7S2
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| 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
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| 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
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| InChIKey |
JTZZSQYMACOLNN-VDWJNHBNSA-N
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| CAS Number |
CAS 923604-59-5
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| PubChem Compound ID | ||||
| PubChem Substance ID | ||||
| ChEBI ID |
CHEBI:134743
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| ADReCS Drug ID | BADD_D02025 | |||
| Drug Resistance Mutation (DRM) | Top | |||
|---|---|---|---|---|
| DRM | DRM Info | |||
| Target and Pathway | Top | |||
|---|---|---|---|---|
| Target(s) | Hepatitis C virus Serine protease NS3/4A (HCV NS3/4A) | Target Info | Modulator | [3] |
| References | Top | |||
|---|---|---|---|---|
| REF 1 | URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7367). | |||
| REF 2 | Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015 | |||
| REF 3 | Radium 223 dichloride for prostate cancer treatment. Drug Des Devel Ther. 2017 Sep 6;11:2643-2651. | |||
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