CINCHONIDINE

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Synonyms
Molecule Category Free-form
UNII 1U622LRA8Z
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key KMPWYEUPVWOPIM-KODHJQJWSA-N
Smiles O[C@@H]([C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34
InChI
InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22N2O
Molecular Weight 294.39
AlogP 2.75
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 36.36
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Plasmodium falciparum
- 27000 - - -
Plasmodium falciparum 3D7
- 40 - - -
Plasmodium falciparum K1
- 91 - - -

Cross References

Resources Reference
ChEMBL CHEMBL533841
FDA SRS 1U622LRA8Z
PubChem 101744
SureChEMBL SCHEMBL159532
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