MIBEFRADIL DIHYDROCHLORIDE

Search structure
Synonyms:
Status: Approved (1997)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 842TUP3PQ8

Structure
InChI Key MTJLQTFHJIHXIX-GDUXWEAWSA-N
Smile 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

Action Mechanism of Action Reference
BLOCKER Voltage-gated T-type calcium channel blocker PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Two-pore domain potassium channel
- 24600 - - -

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1534525
EPA CompTox DTXSID8044204
FDA SRS 842TUP3PQ8
PubChem 60662
SureChEMBL SCHEMBL120810
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