Structure

InChI Key MPIPASJGOJYODL-UHFFFAOYSA-N
Smile Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
InChI
InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H14Cl4N2O
Molecular Weight 416.14
AlogP 6.45
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 27.05
Molecular species NEUTRAL
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 17 Cytochrome P450 family 17A Cytochrome P450 17A1
- - - 610 -
Enzyme Oxidoreductase
- 23000 - - 72

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 83667
ChEMBL CHEMBL1571863
DrugBank DB08943
EPA CompTox DTXSID7045447
FDA SRS GRI7WFR424
PubChem 3760
SureChEMBL SCHEMBL148288