AMITRIPTYLINE

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Synonyms
Status
Molecule Category Free-form
ATC N06AA09
UNII 1806D8D52K
EPA CompTox DTXSID7022594

Structure

InChI Key KRMDCWKBEZIMAB-UHFFFAOYSA-N
Smiles CN(C)CCC=C1c2ccccc2CCc2ccccc21
InChI
InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H23N
Molecular Weight 277.41
AlogP 4.17
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 3.24
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel 5HT3 receptor
- 44 - - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 23.15-97.7
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- - - - 73.8
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
- 300 - - 78
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- 0.02 - - 82
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- - - 89-206 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- 0.02-660 - 1.12 99
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- 44 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 549.54 - 4.3-333 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - -8.9-22
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - - 78.5
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 660 - 53-60 73.8
Homo sapiens
- 549.54 - 1.12-333 -8.9-99
Plasmodium falciparum K1
- 500 - - -
Rattus norvegicus
- 41-320 - - 82

Related Entries

Environmental Exposure

Environmental Exposure Map
Countries
Croatia
Czech Republic
Germany
Hungary
Romania
Serbia
Slovenia

Cross References

Resources Reference
ChEBI 2666
ChEMBL CHEMBL629
DrugBank DB00321
DrugCentral 180
FDA SRS 1806D8D52K
Human Metabolome Database HMDB0014466
Guide to Pharmacology 200
KEGG C06824
PDB TP0
PharmGKB PA448385
PubChem 2160
SureChEMBL SCHEMBL7824
ZINC ZINC000000968257
CONTENTS