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JTC-801 , CAS No.244218-93-7, Antagonist of NOP receptor
Basic Description
Synonyms
JTC-801 free base | 244218-93-7 | N-(4-amino-2-methylquinolin-6-yl)-2-((4-ethylphenoxy)methyl)benzamide | UNII-BXU45ZH6LI | BXU45ZH6LI | CHEMBL140979 | Benzamide, N-(4-amino-2-methyl-6-quinolinyl)-2-((4-ethylphenoxy)methyl)- | N-(4-amino-2-methylquinolin-6-yl)-2-[(4-et
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
ANTAGONIST
Mechanism of action
Antagonist of NOP receptor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Quinolines and derivatives
Subclass
Aminoquinolines and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
4-aminoquinolines
Alternative Parents
Benzamides Phenoxy compounds Phenol ethers Benzoyl derivatives Methylpyridines Aminopyridines and derivatives Alkyl aryl ethers Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
4-aminoquinoline - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Methylpyridine - Aminopyridine - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Carboxylic acid derivative - Ether - Organooxygen compound - Amine - Primary amine - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organonitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
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
N-(4-amino-2-methylquinolin-6-yl)-2-[(4-ethylphenoxy)methyl]benzamide
INCHI
InChI=1S/C26H25N3O2/c1-3-18-8-11-21(12-9-18)31-16-19-6-4-5-7-22(19)26(30)29-20-10-13-25-23(15-20)24(27)14-17(2)28-25/h4-15H,3,16H2,1-2H3,(H2,27,28)(H,29,30)
InChIKey
VTGBZWHPJFMTKS-UHFFFAOYSA-N
Smiles
CCc1ccc(cc1)OCc1ccccc1C(=O)Nc1ccc2c(c1)c(N)cc(n2)C
Isomeric SMILES
CCC1=CC=C(C=C1)OCC2=CC=CC=C2C(=O)NC3=CC4=C(C=C(N=C4C=C3)C)N
PubChem CID
5311340
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
411.500 g/mol
XLogP3
5.000
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
6
Exact Mass
411.195 Da
Monoisotopic Mass
411.195 Da
Topological Polar Surface Area
77.200 Ų
Heavy Atom Count
31
Formal Charge
0
Complexity
577.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
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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