Adekalant

CAT: 0013-GTR19242360-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19242360-01Size:10 mg

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Description

Adekalant (H 345/52) is a selective I (Kr) channel blocker with minimal proarrhythmic risk, effectively delaying cardiac repolarization by inhibiting HERG currents (IC50 230 nM) . Its favorable safety profile, characterized by reduced dispersion and absence of TdP induction, makes it a valuable research tool for in vitro and in vivo studies of arrhythmia mechanisms and antiarrhythmic drug development.

CAS Number

227940-00-3

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

Storage Conditions

-20°C

Notes

For research use only.

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 Number	227940-00-3
PubChem CID	131634754
IUPAC Name	tert-butyl (1S,5R)-7-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
Molecular Formula	C22H31N3O4
Molecular Weight	401.5
XLogP	2.3
Topological Polar Surface Area	86
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	29
Formal Charge	0
Complexity	589

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

CAS: 227940-00-3

CID: 131634754

Formula: C22H31N3O4

MW: 401.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	401.5
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	401.23145648
Monoisotopic Mass	401.23145648
Topological Polar Surface Area	86 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	589
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
T202188-01	Adekalant

Adekalant

Chemical Information

Alternative Products

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