Details of the Drug

General Information of Drug (ID: DMV3PEA)

Drug Name

Almokalant

Synonyms

Almokalant; 123955-10-2; Almokalantum; CHEMBL362103; Almokalant [INN]; 4-(3-(Ethyl(3-(propylsulfinyl)propyl)amino)-2-hydroxypropoxy)benzonitrile; Almokalantum [INN-Latin]; Almoklant; Benzonitrile, 4-(3-(ethyl(3-(propylsulfinyl)propyl)amino)-2-hydroxypropoxy)-; (+-)-p-(3-(Ethyl(3-(propylsulfinyl)propyl)amino)-2-hydroxypropoxy)benzonitrile; AC1MHWND; SCHEMBL247121; H 234-09; ZMHOBBKJBYLXFR-UHFFFAOYSA-N; BDBM50151869; LS-38713; HY-106855; CS-0026741; 4-[3-[ethyl[3-(propylsulfinyl)propyl]amino]-2-hydroxypropoxy]-benzonitrile

Indication

Disease Entry	ICD 11	Status	REF
Cardiac arrhythmias	BC9Z	Discontinued in Phase 3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

352.5

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C18H28N2O3S
IUPAC Name: 4-[3-[ethyl(3-propylsulfinylpropyl)amino]-2-hydroxypropoxy]benzonitrile
Canonical SMILES: CCCS(=O)CCCN(CC)CC(COC1=CC=C(C=C1)C#N)O
InChI: InChI=1S/C18H28N2O3S/c1-3-11-24(22)12-5-10-20(4-2)14-17(21)15-23-18-8-6-16(13-19)7-9-18/h6-9,17,21H,3-5,10-12,14-15H2,1-2H3
InChIKey: ZMHOBBKJBYLXFR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3033962
CAS Number: 123955-10-2
TTD ID: D0Z0CH

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]

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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 800001219)
2	Effect of almokalant, a selective potassium channel blocker, on the termination and inducibility of paroxysmal supraventricular tachycardias: a study in patients with Wolff-Parkinson-White syndrome and atrioventricular nodal reentrant tachycardia.Almokalant PSVT Study Group.J Cardiovasc Pharmacol.1995 Aug;26(2):198-206.