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Adekalant

CAT: 0931-T202188-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T202188-02Size:50 mg
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CAS Number
227940-00-3
Bioactivity
Adekalant (also known as H 345/52) is an innovative antiarrhythmic compound characterized by minimal proarrhythmic activity. It blocks HERG-mediated currents in a concentration-dependent manner, with a half-maximal inhibitory concentration (IC50) of 230 nM. Adekalant binds preferentially to open channels and exhibits rapid kinetic behavior, being trapped when channels close. Its voltage-independent properties have been observed during square pulse and action potential clamp protocols. Research suggests that delaying the repolarization of human cardiac muscle through I (Kr) blockage is the primary mechanism of Adekalant’s action. It effectively blocks I (Kr) while having relatively low efficacy in blocking I (Ca), delaying ventricular repolarization without significantly increasing temporal or spatial dispersion and without inducing early afterdepolarizations or torsades de pointes (TdP) .
Smiles
C(OC(C)(C)C)(=O)N1CC2CC(C1)CN(C[C@@H](COC3=CC=C(C#N)C=C3)O)C2
Molecular Formula
C22H31N3O4
Molecular Weight
401.5
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Adekalant

Adekalant is a small molecule drug. The usage of the INN stem '-kalant' in the name indicates that Adekalant is a potassium channel blocker. Adekalant has a monoisotopic molecular weight of 401.23 Da.

CAS Number227940-00-3
PubChem CID131634754
IUPAC Nametert-butyl (1S,5R)-7-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
Molecular FormulaC22H31N3O4
Molecular Weight401.5
XLogP2.3
Topological Polar Surface Area86
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity589
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](C1)CN(C2)C[C@@H](COC3=CC=C(C=C3)C#N)O
InChI
InChI=1S/C22H31N3O4/c1-22(2,3)29-21(27)25-12-17-8-18(13-25)11-24(10-17)14-19(26)15-28-20-6-4-16(9-23)5-7-20/h4-7,17-19,26H,8,10-15H2,1-3H3/t17-,18+,19-/m0/s1
InChIKey
FFDOXSIZJSGXOQ-OTWHNJEPSA-N
Chemical Structure
2D Structure
2D structure of Adekalant
CAS: 227940-00-3
CID: 131634754
Formula: C22H31N3O4
MW: 401.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight401.5
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass401.23145648
Monoisotopic Mass401.23145648
Topological Polar Surface Area86 Ų
Heavy Atom Count29
Formal Charge0
Complexity589
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19242360-01Adekalant

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