MIBEFRADIL DIHYDROCHLORIDE

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Synonyms
Status
Molecule Category Salt-form
UNII 842TUP3PQ8
EPA CompTox DTXSID8044204

Structure

InChI Key MTJLQTFHJIHXIX-GDUXWEAWSA-N
Smiles COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl
InChI
InChI=1S/C29H38FN3O3.2ClH/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);2*1H/t28-,29-;;/m0../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H40Cl2FN3O3
Molecular Weight 568.56
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

Mechanism of Action Action Reference
Voltage-gated T-type calcium channel blocker BLOCKER PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Plasmodium falciparum
- 398.11-398.11 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1534525
FDA SRS 842TUP3PQ8
PubChem 60662
SureChEMBL SCHEMBL120810
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