PIPERAQUINE

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Synonyms
Status
Molecule Category Free-form
UNII A0HV2Q956Y
EPA CompTox DTXSID00193825

Structure

InChI Key UCRHFBCYFMIWHC-UHFFFAOYSA-N
Smiles Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChI
InChI=1S/C29H32Cl2N6/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29/h2-9,20-21H,1,10-19H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H32Cl2N6
Molecular Weight 535.52
AlogP 5.42
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 38.74
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - 90 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 90 -
Plasmodium falciparum
12.5 1.6-98 - - -
Plasmodium falciparum 7G8
- 9.1-12 - - -
Plasmodium falciparum D10
- 8.1-10.4 - - -
Plasmodium falciparum HB3
- 10.5-55 - - -
Plasmodium falciparum K1
- 11-82.06 - - -
Plasmodium falciparum VS/1
- 42-88 - - -
Plasmodium malariae
- 29-38.4 - - -
Plasmodium ovale
- 7.57-10.2 - - -
Plasmodium vivax
- 13.2-45.2 - - -

Related Entries

Cross References

Resources Reference
ChEBI 91231
ChEMBL CHEMBL303933
DrugBank DB13941
DrugCentral 4193
FDA SRS A0HV2Q956Y
Guide to Pharmacology 10025
PharmGKB PA166104279
PubChem 122262
SureChEMBL SCHEMBL131649
ZINC ZINC000026251015
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