Drug Information
| General Information | ||||||
|---|---|---|---|---|---|---|
| Drug ID |
DR00014
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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 hepatitis C infection [ICD11:1E51.1] | Approved | [1] | |||
| Therapeutic Class |
Antiinfective Agents
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| Structure |
|
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| 3D MOL | 2D MOL | |||||
| 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 |
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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| Pharmaceutical Properties | Molecular Weight | 749.9 | Topological Polar Surface Area | 194 | ||
| Heavy Atom Count | 52 | Rotatable Bond Count | 8 | |||
| Hydrogen Bond Donor Count | 2 | Hydrogen Bond Acceptor Count | 10 | |||
| XLogP |
4.8
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| PubChem CID | ||||||
| PubChem SID | ||||||
| ChEBI ID |
CHEBI:134743
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| TTD Drug ID | ||||||
| DT(s) Transporting This Drug | OATP1B1 | Transporter Info | Organic anion transporting polypeptide 1B1 | Substrate | [2] | |
| P-GP | Transporter Info | P-glycoprotein 1 | Substrate | [3] | ||
| References | ||||||
| 1 | Simeprevir was approved by FDA. The official website of the U.S. Food and Drug Administration. (2019) | |||||
| 2 | Drug-Drug Interactions with the NS3/4A Protease Inhibitor Simeprevir. Clin Pharmacokinet. 2016 Feb;55(2):197-208. | |||||
| 3 | KEGG: new perspectives on genomes, pathways, diseases and drugs. Nucleic Acids Res. 2017 Jan 4;45(D1):D353-D361. (dg:DG01665) | |||||
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