UCSF

ZINC00001041

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 13 No

Popular Name: BRETYLIUM TOSYLATE BRETYLIUM TOSYLATE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 59-41-6 , 61-75-6 , [59-41-6] , [61-75-6]

Other Names:

(2-bromobenzyl)ethyldimethylaminium

(2-bromobenzyl)ethyldimethylaminium; 2-bromo-N-ethyl-N,N-dimethylbenzenemethanaminium; Bretylium; N-ethyl-N,N-dimethyl-2-bromobenzenemethanaminium

(2-bromobenzyl)ethyldimethylammonium toluene-4-sulfonate; (2-bromobenzyl)ethyldimethylammonium tosylate; (o-bromobenzyl)ethyldimethylammonium p-toluenesulfonate; 2-bromo-N-ethyl-N,N-dimethylbenzenemethanaminium 4-methylbenzenesulfonate; N-ethyl-N-o-bromob

(2-bromophenyl)methyl-ethyl-dimethylazanium

(2-bromophenyl)methyl-ethyl-dimethylazanium; 4-methylbenzenesulfonate

(o-Bromobenzyl)ethyldimethylammonium p-toluenesulfonate

(o-Bromobenzyl)ethyldimethylammonium p-toluenesulfonate; 2-Bromo-N-ethyl-N,N-dimethylbenzenemethanaminium 4-methylbenzenesulfonate; ASL-603; Ammonium, (o-bromobenzyl)ethyldimethyl-, p-toluenesulfonate; BRETYLIUM TOSYLATE; BRETYLIUM TOSYLATE IN DEXTROSE 5%

ium

2-bromo-N-ethyl-N,N-dimethylbenzenemethanaminium

3170-72-7 (bromide)

59-41-6

59-41-6; Bretylium; C06855

609

61-75-6; Bretylium tosilate (INN); Bretylium tosylate (USP); Bretylol (TN); D00645

AB00383047

AC1L1DNT

Ammonium, (o-bromobenzyl)ethyldimethyl-, bromide; Benzenemethanaminium, 2-bromo-N-ethyl-N,N-dimethyl-, bromide; Bretylium bromide; Bretyllium; LS-16926; N-o-Bromobenzyl-N-ethyl-N,N-dimethylammonium bromide; Ordil; Ornido

ASL-603

Benzenemethanaminium, 2-bromo-N-ethyl-N,N-dimethyl-

Benzenemethanaminium, 2-bromo-N-ethyl-N,N-dimethyl-, salt with 4-methylbenzenesulfonic acid (1:1)

Benzenemethanaminium, 2-bromo-N-ethyl-N,N-dimethyl-; C11H17BrN; LS-175977; bretylium

BPBio1_000996

Bretylan

Bretylate

Bretylate;Bretylium tolsylate;Bretylium tosylate;Bretylum

Bretylium

Bretylium p-toluenesulfonate

Bretylium tolsylate

Bretylium Tosilate

Bretylium Tosilate (BAN

Bretylium Tosylate

Bretylium Tosylate (FDA

Bretylium tosylate(USAN)

Bretylol

Bretylum

BSPBio_000904

C06855

C11H17BrN

CHEBI:3172

CID2431

DAP000939

Darenthin

Darentin

DB01158

INN)

INN); Bretylium Tosylate (FDA

L000814

LS-175977

MFCD00038731

MFCD05662225

N-(2-bromobenzyl)-N,N-dimethylethanaminium

N-(2-Bromobenzyl)-N,N-dimethylethanaminium 4-methylbenzenesulfonate

N-(2-Bromobenzyl)-N,N-dimethylethanaminium4-methylbenzenesulfonate

N-ethyl-N,N-dimethyl-2-bromobenzenemethanaminium

NCGC00168463-01

NCGC00168463-02

Ornid

Prestwick1_000942

Prestwick2_000942

Prestwick3_000942

SPBio_003063

tosilate de bretylium; tosilato de bretilio

UNII-RZR75EQ2KJ

USAN

USAN); Bretylium Tosilate (BAN

USP

USP)

USP); Bretylium Tosilate (BAN

Download: MOL2 SDF SMILES Flexibase

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) -0.90 8.85 -28.59 0 1 1 0 243.168 3 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 8.426 Bitter DB
ALOGPS_SOLUBILITY 1.54e-04 g/l DrugBank-approved
Therapy Adrenergic neuron blocking agent; antiarrhythmic; sympathomimetic SMDC Iconix

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 10000 0.54 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 10000 0.54 Functional ≤ 10μM

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