UCSF

ZINC00057062

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 13 Yes

Other Names:

(+-)-1-(2,6-dimethylphenoxy)propan-2-amine

(+-)-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-methyl-2-(2,6-xylyloxy)ethanamine; Mexiletine

(+-)-1-Methyl-2-(2,6-xylyloxy)ethylamine hydrochloride; 1-(2,6-Dimethylphenoxy)-2-aminopropane hydrochloride; 1-(2,6-Dimethylphenoxy)-2-propanamine hydrochloride; 1-Methyl-2-(2,6-xylyloxy)ethylamine hydrochloride; 1-Methyl-2-(2,6-xylyloxy)ethylammonium ch

(2RS)-1-(2,6-dimethylphenoxy)-2-aminopropane

(S)-1-(2,6-DIMETHYLPHENOXY)PROPAN-2-AMINE HCL

1- -2-Propanamine

1-(2',6'-Dimethylphenoxy)-2-aminopropane

1-(2,4-Dimethylphenoxy)-2-propanamine

1-(2,6-Dimethylphenoxy)-2-Propanamine

1-(2,6-dimethylphenoxy)-2-propanamine hydrochloride

1-(2,6-Dimethylphenoxy)propan-2-amine

1-(2,6-Xylyloxy)-2-aminopropane

1-methyl-2-(2,6-xylyloxy)ethanamine

1-Methyl-2-(2,6-xylyloxy)ethylamine

2-(2-Aminopropoxy)-1,3-DiMethyl-Benzene Hydrochloride

2-(2-aminopropoxy)-1,3-dimethylbenzene

2-(2-aminopropoxy)-1,3-dimethylbenzene hydrochloride

2-Propanamine, 1-(2,6-dimethylphenoxy)-

31828-71-4

31828-71-4; C07220; Mexiletine

31828-71-4; D08215; Mexiletine (INN)

5370-01-4 (hydrochloride)

5370-01-4; D00639; Mexiletine hydrochloride (JP16/USP); Mexitil (TN)

5370-01-4; Mexiletine hydrochloride; Prestwick_666

AB00053683

AC1L1HL7

AC1Q2BC5

AC1Q2BC6

BPBio1_000026

BRD-A64092382-003-04-3

BRN 2092205

BSPBio_000022

BSPBio_002254

C07220

CHEBI:115958

CHEBI:6916

CHEMBL558

CID4178

CPD000326711; Mexiletine hydrochloride; SAM002264606

CPD000326711; Mexitil; SAM002264606

D08215

DAP000505

DB00379

DivK1c_000834

EINECS 250-825-7

ETHYLAMINE, 1-METHYL-2-(2,6-XYLYLOXY)-

I01-6374

IDI1_000834

INN); Mexiletine HCl (FDA

INN); Mexiletine Hydrochloride (FDA

JAN

KBio1_000834

KBio2_002082

KBio2_004650

KBio2_007218

KBio3_001474

KBioGR_001270

KBioSS_002082

KO-1173

KO-1173 CL; KO-1173-Cl

KO-1173-Cl

KO1173

KOE-1173

LS-68257

Mexiletene

Mexiletina

Mexiletina [INN-Spanish]

Mexiletina [INN-Spanish];Mexiletinum [INN-Latin];Mexilitine

mexiletina; mexiletine; mexiletinum

Mexiletine

Mexiletine (BAN

Mexiletine (INN)

Mexiletine HCL

Mexiletine Hydrochloride

Mexiletine [INN:BAN]

Mexiletine, HCl

mexiletinehydrochloride

Mexiletinum

Mexiletinum [INN-Latin]

Mexilitine

Mexitil

Mexityl

MFCD00216024

MFCD00792471

MFCD16301995

MolPort-001-790-944

N/A

NCGC00015659-04

NCGC00162253-01

NCGC00162253-02

NINDS_000834

Prestwick0_000241

Prestwick1_000241

Prestwick2_000241

Prestwick3_000241

SBB070242

SPBio_002241

Spectrum3_000727

Spectrum4_000795

Spectrum5_001279

Spectrum_001602

UNII-1U511HHV4Z

USAN

USAN)

USP

USP)

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.00 4.38 -41.79 3 2 1 37 180.271 3
Hi High (pH 8-9.5) 2.00 4.06 -2.66 2 2 0 35 179.263 3

Vendor Notes

Note Type Comments Provided By
MP 200 - 203 Enamine Building Blocks
MP 200...203 Enamine Building Blocks
MP 202 TCI
ALOGPS_SOLUBILITY 5.38e-01 g/l DrugBank-approved
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Therapy antiarrhythmic SMDC Iconix
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : D-3597; 1 hydrogen chloride NIH Clinical Collection via PubChem
Target Others Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: D-3597; SALT: 1 hydrogen chloride NIH Clinical Collection via PubChem
Target Sodium Channel Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 10000 0.54 Binding ≤ 10μM
SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 2900 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 10000 0.54 Binding ≤ 10μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 2900 0.60 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Interaction between L1 and Ankyrins
Voltage gated Potassium channels

Analogs ( Draw Identity 99% 90% 80% 70% )