metyrapone   Click here for help

GtoPdb Ligand ID: 5224

Synonyms: mepyrapone | Metopirone®
Approved drug PDB Ligand
metyrapone is an approved drug (FDA (1961))
Compound class: Synthetic organic
Comment: Metyrapone is a reversible inhibitor of steroid 11β-hydroxylase (gene symbol CYP11B1).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 42.85
Molecular weight 226.11
XLogP 1.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C(c1cccnc1)(C)C)c1cccnc1
Isomeric SMILES O=C(C(c1cccnc1)(C)C)c1cccnc1
InChI InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3
InChI Key FJLBFSROUSIWMA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1961))
IUPAC Name Click here for help
2-methyl-1,2-bis(pyridin-3-yl)propan-1-one
International Nonproprietary Names Click here for help
INN number INN
1404 metyrapone
Synonyms Click here for help
mepyrapone | Metopirone®
Database Links Click here for help
CAS Registry No. 54-36-4
ChEBI CHEBI:44241
ChEMBL Ligand CHEMBL934
DrugBank Ligand DB01011
DrugCentral Ligand 1791
GtoPdb PubChem SID 178101909
PubChem CID 4174
RCSB PDB Ligand MYT
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UniChem Compound Search for chemical match using the InChIKey FJLBFSROUSIWMA-UHFFFAOYSA-N
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Tocris
Metyrapone
Cat. No. 3292