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
CHEMBL34736
CAS Number
78370-13-5
UNII
M514041RF7
DrugBank ID
DB14064
TTD ID
D05KRC
INTEDE ID
DR0572
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.