Simeprevir
(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
Molecular Identity
Simeprevir
(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
PubChem CID: 24873435
Simeprevir is a lactam and an azamacrocycle.
2D Structure
Properties
C38H47N5O7S2
Molecular Formula
749.90
Molecular Weight
g/mol
749.2917
Exact Mass
Da
4.8
XLogP
Drug-like (Lipinski: < 5)
194
TPSA
May have limited oral absorption
2
H-Bond Donors
10
H-Bond Acceptors
1490
Complexity
SMILES
Canonical SMILES
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)OCIsomeric SMILES
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)OCSynonyms(20)
SIMEPREVIR923604-59-5TMC435350TMC-435TMC 435TMC435TMC 435350TMC-435350DTXSID209192219WS5RD66HZsimeprevirum435, TMCN-(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)sulfonamide435350, TMCRefChem:183072
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Simeprevir
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