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ecopipam , Dopamine D1 receptor antagonist, CAS No.190133-94-9, Dopamine D1 receptor antagonist
Basic Description
Synonyms
(6aS,13bR)-11-Chloro-7-methyl-5,6a,7,8,9,13b-hexahydro-6H-7-aza-benzo[6,7]cyclohepta[1,2-a]naphthalen-12-ol | 6,7,7a,8,9,13b-Hexahydro-3-chloro-2-hydroxy-N-methyl-5H-benzo(d)naphtho(2,1b)azepine | 11-Chloro-7-methyl-5,6a,7,8,9,13b-hexahydro-6H-7-aza-benzo
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
ANTAGONIST
Mechanism of action
Dopamine D1 receptor antagonist
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzazepines
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzazepines
Alternative Parents
Tetralins Azepines Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Trialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
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
Description
This compound 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).
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(6aS,13bR)-11-chloro-7-methyl-6,6a,7,8,9,13b-hexahydro-5H-benzo[d]naphtho[2,1-b]azepin-12-ol
INCHI
InChI=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
InChIKey
DMJWENQHWZZWDF-PKOBYXMFSA-N
Smiles
CN1CCc2c([C@@H]3[C@@H]1CCc1c3cccc1)cc(c(c2)Cl)O
Isomeric SMILES
CN1CCC2=CC(=C(C=C2[C@@H]3[C@@H]1CCC4=CC=CC=C34)O)Cl
PubChem CID
107930
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
313.800 g/mol
XLogP3
4.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Exact Mass
313.123 Da
Monoisotopic Mass
313.123 Da
Topological Polar Surface Area
23.500 Ų
Heavy Atom Count
22
Formal Charge
0
Complexity
403.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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