Details of the Drug

General Information of Drug (ID: DMZ1JKX)

Drug Name

E-4080

Synonyms

E 4080; AC1O5RBK; E4080; 127404-34-6; E-N-(3-((N'-(2-(3,5-Dimethoxyphenyl)ethyl)-N'-methyl)amino)propyl)-4-(4-(1H-imidazol-1-yl)phenyl)-3-butenamide dihydrochloride dihydrate; e-40-80; 3-Butenamide, N-(3-((2-(3,5-dimethoxyphenyl)ethyl)methylamino)propyl)-4-(4-(1H-imidazol-1-yl)phenyl)-, dihydrochloride, (E)-; (E)-N-[3-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide dihydrochloride

Indication

Disease Entry	ICD 11	Status	REF
Angina pectoris	BA40	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

535.5

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

13

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

5

Chemical Identifiers

Formula: C27H36Cl2N4O3
IUPAC Name: (E)-N-[3-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide;dihydrochloride
Canonical SMILES: CN(CCCNC(=O)C/C=C/C1=CC=C(C=C1)N2C=CN=C2)CCC3=CC(=CC(=C3)OC)OC.Cl.Cl
InChI: InChI=1S/C27H34N4O3.2ClH/c1-30(16-12-23-18-25(33-2)20-26(19-23)34-3)15-5-13-29-27(32)7-4-6-22-8-10-24(11-9-22)31-17-14-28-21-31;;/h4,6,8-11,14,17-21H,5,7,12-13,15-16H2,1-3H3,(H,29,32);2*1H/b6-4+;;
InChIKey: KKUNFGOKUGASRQ-SLNOCBGISA-N

Cross-matching ID

PubChem CID: 6439262
CAS Number: 127404-34-6
TTD ID: D09BWC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001760)
2	Ionic currents involved in vasodilating actions of E4080, a newly synthesized bradycardia-inducing agent, in dispersed smooth muscle cells of the rabbit portal vein. J Pharmacol Exp Ther. 1991 Dec;259(3):1396-403.