Details of the Drug

General Information of Drug (ID: DMU872N)

Drug Name

E-4031

Synonyms

E-4031; E 4031; 113558-89-7; CHEMBL327980; CHEBI:34732; 2-Methyl-6-(2-(4-(4-methylsulfonylamino)benzoylpiperidin-1-yl)ethyl)pyridine; Methanesulfonamide, N-(4-((1-(2-(6-methyl-2-pyridinyl)ethyl)-4-piperidinyl)carbonyl)phenyl)-; N-(4-((1-(2-(6-Methyl-2-pyridinyl)ethyl)-4-piperidinyl)carbonyl)phenyl)methanesulfonamide; N-[4-[1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide; E4031; N-(4-(1-(2-(6-methylpyridin-2-yl)ethyl)piperidine-4-carbonyl)phenyl)methanesulfonamide; Tocris-1808; AC1Q6VTV

Indication

Disease Entry	ICD 11	Status	REF
Cardiac arrhythmias	BC9Z	Discontinued in Phase 2	[1]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

474.4

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Chemical Identifiers

Formula: C21H29Cl2N3O3S
IUPAC Name: N-[4-[1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride
Canonical SMILES: CC1=NC(=CC=C1)CCN2CCC(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C.Cl.Cl
InChI: InChI=1S/C21H27N3O3S.2ClH/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27;;/h3-9,18,23H,10-15H2,1-2H3;2*1H
InChIKey: ZQBNWMFBOSOOLX-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3087190
ChEBI ID: CHEMBL536480
CAS Number: 113559-13-0
TTD ID: D0E2PX

Drug-Molecule Activity Atlas (DMA)^NEW

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Drug Pharmacogenomic Perturbation (DPP)^NEW

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Drug ADMET Endpoint Profile (DAE)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Potassium channel unspecific (KC)	TT1VOHK	NOUNIPROTAC	Modulator	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2605).
2	Comparison of the IKr blockers moxifloxacin, dofetilide and E-4031 in five screening models of pro-arrhythmia reveals lack of specificity of isolated cardiomyocytes.Br J Pharmacol.2012 Jan;165(2):467-78.