BENZTROPINE

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Synonyms
Status
Molecule Category Free-form
UNII 1NHL2J4X8K
EPA CompTox DTXSID9022659

Structure

InChI Key GIJXKZJWITVLHI-PMOLBWCYSA-N
Smiles CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2
InChI
InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H25NO
Molecular Weight 307.44
AlogP 4.42
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 12.47
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
- 5.012-63.1 - 0.59-2.6 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 118-403 - 7.943-237 17.2-18.3
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cercopithecidae
- 312-312 - - -
Homo sapiens
- 5.012-63.1 - - -
Rattus norvegicus
- 118-403 - 0.59-130 -

Related Entries

Cross References

Resources Reference
CAS NUMBER 86-13-5
ChEBI 3048
ChEMBL CHEMBL1201203
DrugBank DB00245
DrugCentral 333
FDA SRS 1NHL2J4X8K
Human Metabolome Database HMDB0014390
Guide to Pharmacology 7601
PDB CXQ
SureChEMBL SCHEMBL35388
ZINC ZINC000100036536
CONTENTS