General Information of the Compound
Compound ID
CP0264620
Compound Name
(S)-1-(2-(chroman-4-yl)ethyl)-4-(3,4-dimethoxyphenyl)piperidine
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Synonyms
(-)-(S)-1-(2-(4-Chromanyl)ethyl)-4-(3,4-dimethoxyphenyl)piperidine
(-)-(s)-1-[2-(4-chromanyl)ethyl]-4-(3,4-dimethoxyphenyl)piperidine
(S)-1-(2-(chroman-4-yl)ethyl)-4-(3,4-dimethoxyphenyl)piperidine
121277-96-1
132338-79-5
AC1L24AK
AC1Q5768
BDBM50131442
C24H31NO3
CHEMBL96153
D09757
G8ZMP77RGJ
LS-172487
RP 58866
RP 62719
RP-58866
RP-62719
RP62719
SCHEMBL1815992
TERIKALANT
Terikalant
Terikalant (INN)
Terikalant [INN]
Terikalantum
Terikalantum [INN-Latin]
UNII-G8ZMP77RGJ
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Structure
Formula
C24H31NO3
Molecular Weight
381.516
Canonical SMILES
COc1ccc(cc1OC)C1CCN(CC[C@H]2CCOc3ccccc23)CC1
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InChI
InChI=1S/C24H31NO3/c1-26-23-8-7-20(17-24(23)27-2)18-9-13-25(14-10-18)15-11-19-12-16-28-22-6-4-3-5-21(19)22/h3-8,17-19H,9-16H2,1-2H3/t19-/m0/s1
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InChIKey
UIZPEXQHMIZQPQ-IBGZPJMESA-N
CAS
121277-96-1
Physicochemical Property
logP
4.8396
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
30.93
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
28

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 65941
SID: 15424932
ChEMBL ID
CHEMBL96153
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 251.19 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 30 nM
2 IC50 = 251.19 nM
Clinical Information about the Compound
Drug 1 ( TERIKALANT )
Drug Name TERIKALANT
Indication
Cardiac arrhythmias
Terminated