clomipramine   Click here for help

GtoPdb Ligand ID: 2398

Synonyms: Anafranil® | G-34586
Approved drug PDB Ligand
clomipramine is an approved drug (FDA (1989))
Compound class: Synthetic organic
Comment: Clomipramine is a tricyclic antidepressant.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 6.48
Molecular weight 314.15
XLogP 4.65
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN(CCCN1c2ccccc2CCc2c1cc(Cl)cc2)C
Isomeric SMILES CN(CCCN1c2ccccc2CCc2c1cc(Cl)cc2)C
InChI InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
InChI Key GDLIGKIOYRNHDA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1989))
WHO Essential Medicine WHO Model List of Essential Medicines (21st List, 2019). Access PDF version.
IUPAC Name Click here for help
3-(9-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine
International Nonproprietary Names Click here for help
INN number INN
2238 clomipramine
Synonyms Click here for help
Anafranil® | G-34586
Database Links Click here for help
BindingDB Ligand 50021927
CAS Registry No. 303-49-1
ChEBI CHEBI:47780
ChEMBL Ligand CHEMBL415
DrugBank Ligand DB01242
DrugCentral Ligand 701
GtoPdb PubChem SID 135650111
PubChem CID 2801
RCSB PDB Ligand CXX
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Wikipedia Clomipramine