Details of the Drug

General Information of Drug (ID: DMW210B)

Drug Name
Emopamil
Synonyms Levemopamil
Indication
Disease Entry ICD 11 Status REF
Cerebrovascular ischaemia 8B1Z Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 334.5
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C23H30N2
IUPAC Name
5-[methyl(2-phenylethyl)amino]-2-phenyl-2-propan-2-ylpentanenitrile
Canonical SMILES
CC(C)C(CCCN(C)CCC1=CC=CC=C1)(C#N)C2=CC=CC=C2
InChI
InChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3
InChIKey
DWAWDSVKAUWFHC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71225
ChEBI ID
CHEBI:34736
CAS Number
78370-13-5
DrugBank ID
DB14064
TTD ID
D05KRC
INTEDE ID
DR0572

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2 receptor (5HT2R) TTYSN63 NOUNIPROTAC Modulator [1]
Calcium channel unspecific (CaC) TT5HONZ NOUNIPROTAC Modulator [1]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Calcium entry and 5-HT2 receptor blockade in oliguric ischaemic acute renal failure: effects of levemopamil in conscious rats. Br J Pharmacol. 1996 Mar;117(6):1348-54.
2 Integrated analysis on the physicochemical properties of dihydropyridine calcium channel blockers in grapefruit juice interactions. Curr Pharm Biotechnol. 2012 Jul;13(9):1705-17.