AMODIAQUINE

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Synonyms
Status
Molecule Category Free-form
ATC P01BA06
UNII 220236ED28
EPA CompTox DTXSID2022597

Structure

InChI Key OVCDSSHSILBFBN-UHFFFAOYSA-N
Smiles CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChI
InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22ClN3O
Molecular Weight 355.87
AlogP 5.18
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 48.39
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- 640 - - -
Enzyme
- 640 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 640-990 - - -
Plasmodium berghei
- - - - 95.5-100
Plasmodium berghei ANKA
- - - - 28.02-99.9
Plasmodium falciparum
- 5-6 - - -
Plasmodium falciparum 3D7
5.85 - - - -
Plasmodium falciparum Dd2
12.3 - - - -
Plasmodium falciparum K1
- 8 - - -
Plasmodium falciparum NF54
- 4 - - -

Related Entries

Cross References

Resources Reference
CAS NUMBER 86-42-0
ChEBI 2674
ChEMBL CHEMBL682
DrugBank DB00613
DrugCentral 186
FDA SRS 220236ED28
Human Metabolome Database HMDB0014751
Guide to Pharmacology 10018
KEGG C07626
PDB CQA
PharmGKB PA448404
PubChem 2165
SureChEMBL SCHEMBL44152
ZINC ZINC000000608172
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