QUININE HYDROCHLORIDE

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: Salt
UNII: 711S8Y0T33
Parent Compound: QUININE

Structure
InChI Key LBSFSRMTJJPTCW-DSXUQNDKSA-N
Smile C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.Cl
InChI
InChI=1S/C20H24N2O2.ClH/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H/t13-,14-,19-,20+;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H25ClN2O2
Molecular Weight 360.89
AlogP 3.17
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 45.59
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 15.78
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC02 family of hexose and sugar alcohol transporters
- - - - 0.77-7.23
Transporter
- - - - -0.01-5.72

Related Entries

Scaffolds

Parent

Cross References

Resources Reference
ChEMBL CHEMBL588046
EPA CompTox DTXSID7044213
FDA SRS 711S8Y0T33
PubChem 91558
SureChEMBL SCHEMBL184367
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