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]
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
ChEBI ID
CHEMBL362103
CAS Number
123955-10-2
TTD ID
D0Z0CH
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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
Potassium channel unspecific (KC) TT1VOHK NOUNIPROTAC Modulator [2]
Molecular Interaction Atlas (MIA) 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.