General Information of the Compound
Compound ID
CP0076327
Compound Name
1-(2,6-dimethylphenoxy)-2-propanolamine
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Synonyms
(+-)-1-(2,6-dimethylphenoxy)propan-2-amine
(2RS)-1-(2,6-dimethylphenoxy)-2-aminopropane
1-(2',6'-Dimethylphenoxy)-2-aminopropane
1-(2,6-Dimethylphenoxy)-2-propanamine
1-(2,6-dimethylphenoxy)propan-2-amine
1-Methyl-2-(2,6-xylyloxy)ethylamine
1-methyl-2-(2,6-xylyloxy)ethanamine
2-(2-Aminopropoxy)-1,3-DiMethyl-Benzene Hydrochloride
2-(2-aminopropoxy)-1,3-dimethylbenzene
KO-1173
KO1173
KOE-1173
Mexiletene
Mexiletina
Mexiletina [INN-Spanish]
Mexiletine
Mexiletine (INN)
Mexiletine HCL
Mexiletine [INN:BAN]
Mexiletinum
Mexiletinum [INN-Latin]
Mexilitine
Mexitil (TN)
Mexityl
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Structure
Formula
C11H17NO
Molecular Weight
179.263
Canonical SMILES
CC(N)COc1c(C)cccc1C
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InChI
InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3
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InChIKey
VLPIATFUUWWMKC-UHFFFAOYSA-N
CAS
31828-71-4
Physicochemical Property
logP
2.02944
Rotatable Bonds
3
Heavy Atom Count
13
Polar Areas
35.25
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
13

"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: 4178
SID: 14772717
ChEMBL ID
CHEMBL558
DrugBank ID
DB00379
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: PT02752, Sodium channel protein type 10 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 56000 nM
   TI
   LI
   LO
   TS
Protein ID: PT03022, Sodium channel protein type 2 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 2900 nM
   TI
   LI
   LO
   TS
Protein ID: PT01105, Sodium channel protein type 5 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 13000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3000 nM
Protein ID: PT01000, Sodium channel protein type 9 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 11000 nM
   TI
   LI
   LO
   TS
2
Ki = 13000 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
EC50 = 2000000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Mexiletine )
Drug Name Mexiletine
Company Boehringer Ingelheim
Indication
Ventricular tachycardia
Approved
Target(s)
Voltage-gated sodium channel alpha Nav1.5 (SCN5A)
Blocker