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levocabastine , CAS No.79516-68-0, Agonist of NTS 2 receptor
Basic Description
Synonyms
BRD-K33453211-003-03-2 | Cabastinum | NCGC00179240-01 | AKOS016013998 | DTXSID001024637 | BSPBio_001257 | R-50547 | SCHEMBL4577 | C26H29FN2O2 | Cabastine | BPBio1_001382 | CHEBI:92584 | Q2240116 | EN300-6481353 | SCHEMBL152978 | (+-)-trans-1-(cis-4-Cyano-
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
AGONIST
Mechanism of action
Agonist of NTS 2 receptor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Piperidines
Subclass
Phenylpiperidines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpiperidines
Alternative Parents
Piperidinecarboxylic acids Aralkylamines Fluorobenzenes Cyclohexylamines Aryl fluorides Trialkylamines Amino acids Nitriles Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenylpiperidine - Piperidinecarboxylic acid - Cyclohexylamine - Fluorobenzene - Aralkylamine - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
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
(3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid
INCHI
InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/t19-,23?,25?,26-/m1/s1
InChIKey
ZCGOMHNNNFPNMX-YHYDXASRSA-N
Smiles
CC1CN(CCC1(C2=CC=CC=C2)C(=O)O)C3CCC(CC3)(C#N)C4=CC=C(C=C4)F
Isomeric SMILES
C[C@@H]1CN(CC[C@@]1(C2=CC=CC=C2)C(=O)O)C3CCC(CC3)(C#N)C4=CC=C(C=C4)F
Alternate CAS
79449-98-2,79516-68-0,79547-78-7 (hydrochloride)
MeSH Entry Terms
1-(4-cyano-4-(4-fluorophenyl)cyclohexyl)-3-methyl-4-phenyl-4-piperidinecarboxylic acid;Bilina;l\u00e9vophta;levocabastine;levocabastine hydrochloride;levophta;livocab;livostin
Reaxy-Rn
4276799
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4276799&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
420.500 g/mol
XLogP3
2.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
4
Exact Mass
420.221 Da
Monoisotopic Mass
420.221 Da
Topological Polar Surface Area
64.300 Ų
Heavy Atom Count
31
Formal Charge
0
Complexity
681.000
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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