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viquidacin , CAS No.904302-98-3
Basic Description
Synonyms
Viquidacin | 3-PIPERIDINECARBOXYLIC ACID, 4-((3S)-3-(3-FLUORO-6-METHOXY-4-QUINOLINYL)-3-HYDROXYPROPYL)-1-(2-(2-THIENYLTHIO)ETHYL)-, (3R,4R)- | 0TA0YE45QE | 3-Piperidinecarboxylic acid, 4-[(3S)-3-(3-fluoro-6-methoxy-4-quinolinyl)-3-hydroxypropyl]-1-[2-(2-t
Specifications & Purity
Moligand™
Grade
Moligand™
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Quinolines and derivatives
Subclass
4-quinolinemethanols
Intermediate Tree Nodes
Not available
Direct Parent
4-quinolinemethanols
Alternative Parents
Haloquinolines Piperidinecarboxylic acids Anisoles Alkyl aryl ethers Alkylarylthioethers Aralkylamines Pyridines and derivatives Aryl fluorides Thiophenes Heteroaromatic compounds Trialkylamines Secondary alcohols Amino acids Carboxylic acids Azacyclic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Organic oxides Carbonyl compounds Organofluorides Aromatic alcohols Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
4-quinolinemethanol - Haloquinoline - Piperidinecarboxylic acid - Aryl thioether - Anisole - Phenol ether - Alkyl aryl ether - Alkylarylthioether - Aralkylamine - Aryl fluoride - Aryl halide - Piperidine - Pyridine - Benzenoid - Thiophene - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Amino acid or derivatives - Amino acid - Azacycle - Thioether - Sulfenyl compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Aromatic alcohol - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Organic nitrogen compound - Alcohol - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 4-quinolinemethanols. These are organoheterocyclic compounds containing a quinoline moiety substituted at the 4-position with a methanol.
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
(3R,4R)-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid
INCHI
InChI=1S/C25H29FN2O4S2/c1-32-17-5-6-21-18(13-17)24(20(26)14-27-21)22(29)7-4-16-8-9-28(15-19(16)25(30)31)10-12-34-23-3-2-11-33-23/h2-3,5-6,11,13-14,16,19,22,29H,4,7-10,12,15H2,1H3,(H,30,31)/t16-,19+,22+/m1/s1
InChIKey
USGHRRVFKSLEJT-WVBUVRCRSA-N
Smiles
COc1ccc2c(c1)c([C@H](CC[C@@H]1CCN(C[C@@H]1C(=O)O)CCSc1cccs1)O)c(cn2)F
Isomeric SMILES
COC1=CC2=C(C(=CN=C2C=C1)F)[C@H](CC[C@@H]3CCN(C[C@@H]3C(=O)O)CCSC4=CC=CS4)O
PubChem CID
11591505
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
504.600 g/mol
XLogP3
2.000
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Rotatable Bond Count
10
Exact Mass
504.155 Da
Monoisotopic Mass
504.155 Da
Topological Polar Surface Area
136.000 Ų
Heavy Atom Count
34
Formal Charge
0
Complexity
662.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
3
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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