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[³H]L689560 , CAS No.H614150, Antagonist of GluN1;Antagonist of GluN2A;Antagonist of GluN2B;Antagonist of GluN2C;Antagonist of GluN2D
Basic Description
Synonyms
139051-78-8 | L689560 | L-689560 | L-689,560 | 4-trans-2-carboxy-5,7-dichloro-4-phenylaminocarbonylamino-1,2,3,4-tetrahydroquinoline | (2S,4R)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid | (2S,4R)-5,7-dichloro-4-[(phenylcarbamo
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
ANTAGONIST
Mechanism of action
Antagonist of GluN1;Antagonist of GluN2A;Antagonist of GluN2B;Antagonist of GluN2C;Antagonist of GluN2D
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Quinolines and derivatives
Subclass
Quinoline carboxylic acids
Intermediate Tree Nodes
Not available
Direct Parent
Quinoline carboxylic acids
Alternative Parents
N-phenylureas L-alpha-amino acids Hydroquinolines Secondary alkylarylamines Aralkylamines Aryl chlorides Ureas Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Quinoline-2-carboxylic acid - L-alpha-amino acid - N-phenylurea - Tetrahydroquinoline - Alpha-amino acid or derivatives - Alpha-amino acid - Aralkylamine - Secondary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Amino acid - Urea - Carbonic acid derivative - Amino acid or derivatives - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.
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)
Names and Identifiers
IUPAC Name
(2S,4R)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
INCHI
InChI=1S/C17H15Cl2N3O3/c18-9-6-11(19)15-12(7-9)21-14(16(23)24)8-13(15)22-17(25)20-10-4-2-1-3-5-10/h1-7,13-14,21H,8H2,(H,23,24)(H2,20,22,25)/t13-,14+/m1/s1
InChIKey
UCKHICKHGAOGAP-KGLIPLIRSA-N
Smiles
O=C(N[C@@H]1C[C@H](Nc2c1c(Cl)cc(c2)Cl)C(=O)O)Nc1ccccc1
Isomeric SMILES
C1[C@H](C2=C(C=C(C=C2Cl)Cl)N[C@@H]1C(=O)O)NC(=O)NC3=CC=CC=C3
PubChem CID
121918
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
380.200 g/mol
XLogP3
3.500
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
379.049 Da
Monoisotopic Mass
379.049 Da
Topological Polar Surface Area
90.500 Ų
Heavy Atom Count
25
Formal Charge
0
Complexity
502.000
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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