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Ro 60-0175 , CAS No.R613256, Agonist of 5-HT 2A receptor;Agonist of 5-HT 2B receptor;Agonist of 5-HT 2C receptor
Basic Description
Synonyms
CS-0086511 | Q27088596 | (S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-amine | Ro600175 | Ro-600175 | Ro-60-0175 | SCHEMBL255454 | AKOS040756990 | CHEBI:142183 | (S)-6-chloro-5-fluoro-alpha-methyl-1H-indole-1-ethanamine | BDBM50428891 | HY-123838 | Ro 6
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
AGONIST
Mechanism of action
Agonist of 5-HT 2A receptor;Agonist of 5-HT 2B receptor;Agonist of 5-HT 2C receptor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Indoles and derivatives
Subclass
N-alkylindoles
Intermediate Tree Nodes
Not available
Direct Parent
N-alkylindoles
Alternative Parents
Indoles Substituted pyrroles Benzenoids Aryl fluorides Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organofluorides Organochlorides Monoalkylamines Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
N-alkylindole - Indole - Aryl chloride - Aryl fluoride - Aryl halide - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Organofluoride - Organochloride - Organohalogen compound - Primary aliphatic amine - Primary amine - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
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
(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-amine
INCHI
InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
InChIKey
XJJZQXUGLLXTHO-ZETCQYMHSA-N
Smiles
C[C@@H](Cn1ccc2c1cc(Cl)c(c2)F)N
Isomeric SMILES
C[C@@H](CN1C=CC2=CC(=C(C=C21)Cl)F)N
PubChem CID
3045227
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
226.680 g/mol
XLogP3
2.200
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
226.067 Da
Monoisotopic Mass
226.067 Da
Topological Polar Surface Area
31.000 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
227.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
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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