vanoxerine   Click here for help

GtoPdb Ligand ID: 9983

Synonyms: GBR 12909 | GBR-12909 | GBR12909
Compound class: Synthetic organic
Comment: Competitive inhibitor of dopamine uptake, binds to the target site on the dopamine transporter (DAT). Also a potent sigma receptor ligand.
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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 10
Topological polar surface area 15.71
Molecular weight 450.25
XLogP 5.35
No. Lipinski's rules broken 1
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Canonical SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)OCCN1CCN(CC1)CCCc1ccccc1
Isomeric SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)OCCN1CCN(CC1)CCCc1ccccc1
InChI InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
GBR 12909 | GBR-12909 | GBR12909
Database Links Click here for help
CAS Registry No. 67469-78-7
ChEMBL Ligand CHEMBL281594
GtoPdb PubChem SID 374883870
PubChem CID 3455
Search Google for chemical match using the InChIKey NAUWTFJOPJWYOT-UHFFFAOYSA-N
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UniChem Connectivity Search for chemical match using the InChIKey NAUWTFJOPJWYOT-UHFFFAOYSA-N