EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:64001 - N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol

Default Structure
ChEBI IDCHEBI:64001
ChEBI NameN-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol
Stars
ASCII NameN-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol
DefinitionA benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a 3-methylphenyl substituent at position 1, a methyl substituent at position 3, a chloro substituent at position 6 and two hydroxy substituents at positions 7 and 8. Dopamine D1-like receptor partial agonist (Ki values are 1.18, 7.56, 920 and 399 nM for rat D1, D5, D2 and D3 receptors respectively). May act as an antagonist in vivo, producing anti-Parkinsonian effects and antagonising the behavioral effects of cocaine.
Last Modified14 July 2016
SubmitterSteve
DownloadsMolfile
FormulaC18H20ClNO2
Net Charge0
Average Mass317.816
Monoisotopic Mass317.11826
SMILESCc1cccc(C2CN(C)CCc3c2cc(O)c(O)c3Cl)c1
InChIInChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3
InChIKeyJXMYTVOBSFOHAF-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
dopamine agonist  A drug that binds to and activates dopamine receptors.
Application:
dopamine agonist  A drug that binds to and activates dopamine receptors.
ChEBI Ontology
Outgoing Relation(s)
N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol (CHEBI:64001) has role dopamine agonist (CHEBI:51065)
N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol (CHEBI:64001) is a benzazepine (CHEBI:35676)
N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol (CHEBI:64001) is a catechols (CHEBI:33566)
N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol (CHEBI:64001) is a organochlorine compound (CHEBI:36683)
N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol (CHEBI:64001) is a tertiary amino compound (CHEBI:50996)
N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol (CHEBI:64001) is conjugate base of N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+) (CHEBI:64000)
Incoming Relation(s)
N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+) (CHEBI:64000) is conjugate acid of N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol (CHEBI:64001)
IUPAC Name 
6-chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
Synonyms  Source
3-Methyl-6-chloro-2,3,4,5-tetrahydro-7,8-dihydroxy-1-(3-methylphenyl)-1H-3-benzazepineChemIDplus
SK&F 83959ChemIDplus
SKF 83959ChEBI
Manual XrefsDatabases
LSM-36831LINCS
Registry NumbersSources
Reaxys:1549255Reaxys
CAS:80751-85-5ChemIDplus