UCSF

ZINC00896455

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 19 Yes

Popular Name: Brompheniramine Maleate Brompheniramine Maleate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 86-22-6 , 980-71-2 , 980-71-2, 86-22-6 [bromph , 980-71-2, 86-22-6 [brompheniramine] , [980-71-2]

Other Names:

1-(p-Bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane

1-(p-bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane maleate; 2-(p-bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine maleate; 3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine maleate; 3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-a

1-(p-bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane; 2-(p-bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine; 3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine; 3-(p-bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine; Brompheniramine

156428-33-0

2-(p-Bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine

2-Pyridinepropanamine, .gamma.-(4-bromophenyl)-N,N-dimethyl-

2-Pyridinepropanamine, .gamma.-(4-bromophenyl)-N,N-dimethyl-, (S)-

2-Pyridinepropanamine, gamma-(4-bromophenyl)-N,N-dimethyl-

3-(4-Bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine

3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine

3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine

3-(p-Bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine

32188-07-1

86-22-6

86-22-6; Brompheniramine (INN); Brotane (TN); D07543

86-22-6; Brompheniramine; C06857

980-71-2 (maleate (1:1))

980-71-2; Brompheniramine maleate (USAN); D00663; Dimetane (TN)

980-71-2; Brompheniramine maleate; Prestwick_913

AB00053703

AC-15955

AC1L1NEM

Antihistamine compound;Bromfeniramina;Brompheniramine Maleate;Brompheniraminum;D-Brompheniramine;Dexbromfeniramina;Dexbrompheniramine;Dexbrompheniramine Brompheniramine;Dexbrompheniramine maleate;Dexbrompheniramine Maleate Salt;Dexbrompheniraminum;Dimetan

BPBio1_000672

BRD-A68723818-050-05-1

Bromfed

BROMFED-DM

Bromfenex

Bromfeniramina

Bromfeniramina [INN-Spanish]

bromfeniramina; brompheniramine; brompheniraminum

Bromopheniramine maleate

Brompheniramine

Brompheniramine (BAN

Brompheniramine (INN)

Brompheniramine (maleate)

Brompheniramine fumarate

Brompheniramine hydrogen maleate

Brompheniramine Maleate (1:1)

Brompheniramine [INN:BAN]

brompheniraminehydrogenmaleate

Brompheniraminum

Brompheniraminum [INN-Latin]

Brotane

Brotane (TN)

BSPBio_000610

BSPBio_002641

C06857

C16H19BrN2

CHEBI:154051

CHEBI:3183

CHEMBL811

CID6834

D07543

DAP001066

DB00835

Dexbrompheniramine maleate

DEXBROMPHENIRAMINE MALEATE; DISOBROM; LS-187927; PSEUDOEPHEDRINE SULFATE

Dimetane

DIMETANE-DX

Disomer

DivK1c_006846

EINECS 201-657-8

gamma-(4-Bromophenyl)-N,N-dimethyl-2-pyridinepropanamine

Halin

HSDB 3017

INN); Brompheniramine Maleate (FDA

KBio1_001790

KBio2_002162

KBio2_004730

KBio2_007298

KBio3_001861

KBioGR_001554

KBioSS_002162

L001031

LS-130308

LS-130310

LS-177900

LS-187224

MFCD00057367

MFCD00865691

MolPort-005-935-546

N/A

NCGC00015146-07

NCGC00089782-02

Oprea1_690847

p-Bromdylamine

para-Bromdylamine

Parabromdylamine

PDSP1_000146

PDSP2_000145

Prestwick0_000475

Prestwick1_000475

Prestwick2_000475

Prestwick3_000475

Pyridine, 2-(p-bromo-alpha-(2-(dimethylamino)ethyl)benzyl)-

QA-3835

SPBio_001619

SPBio_002549

SpecPlus_000750

Spectrum2_001610

Spectrum3_000981

Spectrum4_001107

Spectrum5_001537

Spectrum_001682

STL058559

UNII-H57G17P2FN

USP)

Veltane

[3-(4-Bromophenyl)-3-(2-pyridyl)propyl]dimethylamine

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) 3.44 9.82 -41.3 1 2 1 17 320.254 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.27e-02 g/l DrugBank-approved
biological_use Antihistamine drug IBScreen Bioactives IBScreen Bioactives
PUBCHEM_PATENT_ID EP1011608A2; US4800083; WO1985000516A1; WO1999021556A1; WO1999063938A2 IBM Patent Data
Therapy H1 antihistamine SMDC Iconix
biological_use Has antidepressant properties IBScreen Bioactives
mechanism Histamine H1 receptor antagonist IBScreen Bioactives
Target Histamine Receptor 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 891 0.45 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 4700 0.39 Functional ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.48 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 794 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 891.250938 0.45 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 891.250938 0.45 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 4700 0.39 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 794.328235 0.45 Functional ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 300 0.48 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Voltage gated Potassium channels

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