etravirine   Click here for help

GtoPdb Ligand ID: 12675

Synonyms: Intelence® | R-165335 | R165335 | TMC-125 | TMC125
Approved drug PDB Ligand
etravirine is an approved drug (FDA & EMA (2008))
Compound class: Synthetic organic
Comment: Etravirine is a non-nucleoside reverse transcriptase inhibitor (NNRTI) class antiretriviral drug.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 119.58
Molecular weight 435.28
XLogP 0.9
No. Lipinski's rules broken 0
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Canonical SMILES CC1=C(C(=CC(=C1)C#N)C)OC2=C(C(=NC(=N2)NC3=CC=C(C=C3)C#N)N)Br
Isomeric SMILES CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#N
InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA & EMA (2008))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
8303 etravirine
Synonyms Click here for help
Intelence® | R-165335 | R165335 | TMC-125 | TMC125
Database Links Click here for help
BindingDB Ligand 50103642
ChEMBL Ligand CHEMBL308954
DrugBank Ligand DB06414
GtoPdb PubChem SID 483123223
PubChem CID 193962
RCSB PDB Ligand 65B
Search Google for chemical match using the InChIKey PYGWGZALEOIKDF-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey PYGWGZALEOIKDF-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey PYGWGZALEOIKDF-UHFFFAOYSA-N