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Details

Stereochemistry ABSOLUTE
Molecular Formula C38H47N5O7S2
Molecular Weight 749.939
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of SIMEPREVIR

SMILES

[H][C@@]12C[C@H](C[C@@]1([H])C(=O)N(C)CCCCC=C[C@@H]3C[C@]3(NC2=O)C(=O)NS(=O)(=O)C4CC4)OC5=CC(=NC6=C5C=CC(OC)=C6C)C7=NC(=CS7)C(C)C

InChI

InChIKey=JTZZSQYMACOLNN-VDWJNHBNSA-N
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

HIDE SMILES / InChI

Approval Year

Unknown
86413
Name Type Language
SIMEPREVIR
DASH   INN   USAN   VANDF   WHO-DD  
USAN   INN  
Official Name English
TMC435
Common Name English
TMC435350
Code English
TMC 435350
Code English
TMC 435
Code English
SIMEPREVIR [VANDF]
Common Name English
SIMEPREVIR [JAN]
Common Name English
simeprevir [INN]
Common Name English
SIMEPREVIR SODIUM [JAN]
Common Name English
TMC-435
Code English
Simeprevir [WHO-DD]
Common Name English
SIMEPREVIR [USAN]
Common Name English
SIMEPREVIR [MI]
Common Name English
TMC-435350
Code English
Classification Tree Code System Code
NCI_THESAURUS C783
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
WHO-ATC J05AP05
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
WHO-ATC J05AE14
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
NDF-RT N0000182639
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
Code System Code Type Description
NDF-RT
N0000182638
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
PRIMARY HCV NS3/4A Protease Inhibitors [MoA]
FDA UNII
9WS5RD66HZ
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
PRIMARY
NCI_THESAURUS
C129015
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
PRIMARY
DRUG BANK
DB06290
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
PRIMARY
WIKIPEDIA
Simeprevir
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
PRIMARY
IUPHAR
7367
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
PRIMARY
NDF-RT
N0000185503
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
PRIMARY P-Glycoprotein Inhibitors [MoA]
USAN
XX-54
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
PRIMARY
DRUG CENTRAL
4812
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
PRIMARY
PUBCHEM
24873435
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
PRIMARY
ChEMBL
CHEMBL501849
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
PRIMARY
NDF-RT
N0000182141
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
PRIMARY Cytochrome P450 3A4 Inhibitors [MoA]
CAS
1217263-04-1
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
NON-SPECIFIC STEREOCHEMISTRY
CAS
923604-59-5
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
PRIMARY
NDF-RT
N0000190107
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
PRIMARY Organic Anion Transporting Polypeptide 1B1 Inhibitors [MoA]
INN
9432
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
PRIMARY
LACTMED
Simeprevir
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
PRIMARY
SMS_ID
100000134797
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
PRIMARY
HSDB
8227
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
PRIMARY
EVMPD
SUB64783
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
PRIMARY
MERCK INDEX
m11694
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
PRIMARY
EPA CompTox
DTXSID20919221
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
PRIMARY
RXCUI
1482790
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
PRIMARY RxNorm
NDF-RT
N0000190108
Created by admin on Fri Dec 15 18:22:45 UTC 2023 , Edited by admin on Fri Dec 15 18:22:45 UTC 2023
PRIMARY Organic Anion Transporting Polypeptide 1B3 Inhibitors [MoA]
ACTIVE MOIETY
Structure of SIMEPREVIR
SALT/SOLVATE (PARENT)
Structure of SIMEPREVIR SODIUM
NIH
NCATS
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