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PF-04859989 , CAS No.P612729
Basic Description
Synonyms
Z1198729370 | NCGC00485082-01 | PF 04859989 | (3S)-3-amino-1-hydroxy-3,4-dihydroquinolin-2-one | Q27088318 | GTPL9038 | EN300-126538 | (3S)-3-amino-1-hydroxy-1,2,3,4-tetrahydroquinolin-2-one | PF-04859989 | (S)-3-Amino-1-hydroxy-3,4-dihydroquinolin-2(1H)-
Specifications & Purity
Moligand™
Grade
Moligand™
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Quinolines and derivatives
Subclass
Quinolones and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Hydroxyquinolones
Alternative Parents
Hydroxyquinolines Hydroquinolones Aminoquinolines and derivatives Hydroquinolines Alpha amino acids and derivatives Aralkylamines Benzenoids Hydroxamic acids Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Hydroxyquinolone - Aminoquinoline - Tetrahydroquinolone - Hydroxyquinoline - Alpha-amino acid or derivatives - Tetrahydroquinoline - Aralkylamine - Benzenoid - Hydroxamic acid - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Amine - Primary amine - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as hydroxyquinolones. These are compounds containing a quinoline moiety bearing a hydroxyl group and a ketone. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine.
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)-3-amino-1-hydroxy-3,4-dihydroquinolin-2-one
INCHI
InChI=1S/C9H10N2O2/c10-7-5-6-3-1-2-4-8(6)11(13)9(7)12/h1-4,7,13H,5,10H2/t7-/m0/s1
InChIKey
HYTRYTZFJVVZAF-ZETCQYMHSA-N
Smiles
O=C1[C@@H](N)Cc2c(N1O)cccc2
Isomeric SMILES
C1[C@@H](C(=O)N(C2=CC=CC=C21)O)N
PubChem CID
22868923
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
178.190 g/mol
XLogP3
0.000
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
0
Exact Mass
178.074 Da
Monoisotopic Mass
178.074 Da
Topological Polar Surface Area
66.600 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
220.000
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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