PYRONARIDINE

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Synonyms
Status
Molecule Category Free-form
UNII TD3P7Q3SG6

Structure

InChI Key DJUFPMUQJKWIJB-UHFFFAOYSA-N
Smiles COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1
InChI
InChI=1S/C29H32ClN5O2/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H32ClN5O2
Molecular Weight 518.06
AlogP 6.09
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 73.75
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 37.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ebolavirus
- 820 - - -
Homo sapiens
- 1.79 - - -
Plasmodium falciparum
53 0.8-131.3 - - 50
Plasmodium falciparum 3D7
- 3.6-12 - - -
Plasmodium falciparum Dd2
- 7.5-140 - - -
Plasmodium falciparum K1
- 9.1 - - -
Plasmodium falciparum NF54
16-25 29 - - -
Plasmodium malariae
- 4.1-7.8 - - -
Plasmodium ovale
- 0.72 - - -
Plasmodium vivax
- 2.4-4.7 - - -

Cross References

Resources Reference
ChEBI 135951
ChEMBL CHEMBL35228
DrugBank DB12975
DrugCentral 4339
FDA SRS TD3P7Q3SG6
Guide to Pharmacology 10086
PubChem 107771
SureChEMBL SCHEMBL247252
ZINC ZINC000003882897
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