This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Emopamil
Accession Number
DB14064
Type
Small Molecule
Groups
Experimental
Description

Prevents renal injury after warm & cold ischemia.

Structure
Thumb
Synonyms
  • Emopamilo
  • Emopamilum
Categories
UNII
M514041RF7
CAS number
78370-13-5
Weight
Average: 334.4977
Monoisotopic: 334.24089897
Chemical Formula
C23H30N2
InChI Key
DWAWDSVKAUWFHC-UHFFFAOYSA-N
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
IUPAC Name
5-[methyl(2-phenylethyl)amino]-2-phenyl-2-(propan-2-yl)pentanenitrile
SMILES
CC(C)C(CCCN(C)CCC1=CC=CC=C1)(C#N)C1=CC=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
AMultidrug resistance protein 1
inhibitor
Human
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
(R)-warfarinThe metabolism of Emopamil can be decreased when combined with (R)-warfarin.
(S)-WarfarinThe metabolism of Emopamil can be decreased when combined with (S)-Warfarin.
2,4-thiazolidinedioneThe risk or severity of hypoglycemia can be increased when Emopamil is combined with 2,4-thiazolidinedione.
3,5-diiodothyropropionic acidThe metabolism of Emopamil can be decreased when combined with 3,5-diiodothyropropionic acid.
4-hydroxycoumarinThe metabolism of 4-hydroxycoumarin can be decreased when combined with Emopamil.
5-androstenedioneThe metabolism of Emopamil can be decreased when combined with 5-androstenedione.
6-Deoxyerythronolide BThe metabolism of Emopamil can be decreased when combined with 6-Deoxyerythronolide B.
6-O-benzylguanineThe metabolism of Emopamil can be decreased when combined with 6-O-benzylguanine.
AbafunginThe therapeutic efficacy of Abafungin can be increased when used in combination with Emopamil.
AbemaciclibThe serum concentration of Abemaciclib can be increased when it is combined with Emopamil.
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0012224
KEGG Compound
C13766
ChEBI
34736
ChEMBL
CHEMBL173809
Wikipedia
Emopamil

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00416 mg/mLALOGPS
logP5.41ALOGPS
logP5.67ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)9.76ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.03 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity106.8 m3·mol-1ChemAxon
Polarizability40.65 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Human
Pharmacological action
Yes
Actions
Inhibitor
General Function
Xenobiotic-transporting atpase activity
Specific Function
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells.
Gene Name
ABCB1
Uniprot ID
P08183
Uniprot Name
Multidrug resistance protein 1
Molecular Weight
141477.255 Da
References
  1. Abdallah HM, Al-Abd AM, El-Dine RS, El-Halawany AM: P-glycoprotein inhibitors of natural origin as potential tumor chemo-sensitizers: A review. J Adv Res. 2015 Jan;6(1):45-62. doi: 10.1016/j.jare.2014.11.008. Epub 2014 Dec 1. [PubMed:25685543]
  2. Genovese I, Ilari A, Assaraf YG, Fazi F, Colotti G: Not only P-glycoprotein: Amplification of the ABCB1-containing chromosome region 7q21 confers multidrug resistance upon cancer cells by coordinated overexpression of an assortment of resistance-related proteins. Drug Resist Updat. 2017 May;32:23-46. doi: 10.1016/j.drup.2017.10.003. Epub 2017 Oct 16. [PubMed:29145976]
  3. Sankatsing SU, Beijnen JH, Schinkel AH, Lange JM, Prins JM: P glycoprotein in human immunodeficiency virus type 1 infection and therapy. Antimicrob Agents Chemother. 2004 Apr;48(4):1073-81. [PubMed:15047504]

Enzymes

Kind
Protein
Organism
Human
Pharmacological action
No
Actions
Substrate
General Function
Vitamin d3 25-hydroxylase activity
Specific Function
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation react...
Gene Name
CYP3A4
Uniprot ID
P08684
Uniprot Name
Cytochrome P450 3A4
Molecular Weight
57342.67 Da
References
  1. Uesawa Y, Takeuchi T, Mohri K: Integrated analysis on the physicochemical properties of dihydropyridine calcium channel blockers in grapefruit juice interactions. Curr Pharm Biotechnol. 2012 Jul;13(9):1705-17. [PubMed:22039822]

Drug created on June 14, 2018 13:59 / Updated on November 02, 2018 07:49