MIBEFRADIL

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC C08CX01
UNII 27B90X776A
EPA CompTox DTXSID1023318

Structure

InChI Key HBNPJJILLOYFJU-VMPREFPWSA-N
Smiles COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
InChI
InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H38FN3O3
Molecular Weight 495.64
AlogP 5.27
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 67.45
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 36.0

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
- 63-840 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 130-470 - 280 80
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 580-806 - 190-353 -
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 32-860 - - 55.1-95.9
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- 500-980 - - -
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- - - - 60
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- 510 - - -
Homo sapiens
- 63-840 - 190-353 55.1-95.9
Oryctolagus cuniculus
- 7 - - -
Plasmodium yoelii yoelii
- 0.873-0.873 - - -
Rattus norvegicus
26 500-500 - - -

Cross References

Resources Reference
ChEBI 6920
ChEMBL CHEMBL45816
DrugBank DB01388
DrugCentral 1797
FDA SRS 27B90X776A
Guide to Pharmacology 2522
KEGG C07222
PDB MWV
PharmGKB PA450492
PubChem 60663
SureChEMBL SCHEMBL39551
ZINC ZINC000003782486
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