Ecopipam (CHEM017853)

Record Information
Version1.0
Creation Date2016-05-22 04:41:41 UTC
Update Date2026-08-20 02:47:54 UTC
Accession NumberCHEM017853
Identification
Common NameEcopipam
ClassSmall Molecule
Description
Ecopipam has been used in trials studying the treatment of Tourette's Syndrome, Lesch-Nyhan Disease, Pathological Gambling, and Self-injurious Behavior.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
6,7,7a,8,9,13b-hexahydro-3-chloro-2-Hydroxy-N-methyl-5H-benzo(D)naphtho-(2,1b)azepineMeSH
Chemical FormulaC19H20ClNO
Average Molecular Mass313.830 g/mol
Monoisotopic Mass313.123 g/mol
CAS Registry Number112108-01-7
IUPAC Name(1R,11S)-5-chloro-10-methyl-10-azatetracyclo[9.8.0.0²,⁷.0¹⁴,¹⁹]nonadeca-2,4,6,14,16,18-hexaen-4-ol
Traditional Nameecopipam
SMILES[H][C@]12CCC3=CC=CC=C3[C@]1([H])C1=CC(O)=C(Cl)C=C1CCN2C
InChI IdentifierInChI=1S/C19H20ClNO/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21/h2-5,10-11,17,19,22H,6-9H2,1H3/t17-,19+/m0/s1
InChI KeyDMJWENQHWZZWDF-PKOBYXMFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzazepines
Sub ClassNot Available
Direct ParentBenzazepines
Alternative Parents
Substituents
  • Benzazepine
  • Tetralin
  • 1-hydroxy-2-unsubstituted benzenoid
  • Azepine
  • Aralkylamine
  • Aryl chloride
  • Aryl halide
  • Benzenoid
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.024 g/LALOGPS
logP4.28ALOGPS
logP4.07ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)7.5ChemAxon
pKa (Strongest Basic)8.52ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area23.47 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity91.6 m³·mol⁻¹ChemAxon
Polarizability34.7 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDDB12273
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkEcopipam
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID107930
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References