MIBEFRADIL

Search structure
Synonyms:
Status: Approved (1997) Withdrawn (1998)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: C08CX01
UNII: 27B90X776A

Structure
InChI Key HBNPJJILLOYFJU-VMPREFPWSA-N
Smile 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 2C Cytochrome P450 2C19
- 1320 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- 28400 - - -
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 - 280-2300 80
Enzyme
- 130-470 - 280-2300 80
Ion channel Other ion channel Miscellaneous ion channel Ca2+ release-activated Ca2+ channel family
- 52100 - - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 580-3300 - 190-353 -
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 64-1430 - - 55-96
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- 500 - - -
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 1500-1800 - - 60

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Glioblastoma 1 D005909 ClinicalTrials
Central Nervous System Neoplasms 1 D016543 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 116644-53-2
ChEBI 6920
ChEMBL CHEMBL45816
DrugBank DB01388
DrugCentral 1797
EPA CompTox DTXSID1023318
FDA SRS 27B90X776A
Guide to Pharmacology 2522
KEGG C07222
PDB MWV
PharmGKB PA450492
PubChem 60663
SureChEMBL SCHEMBL39551
ZINC ZINC000003782486
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