UCSF

ZINC00000096

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: 132-21-8 , 2391-03-9 , 86-22-6 , 980-71-2 , 980-71-2, 86-22-6 [bromph , 980-71-2, 86-22-6 [brompheniramine] , [2391-03-9] , [980-71-2]

Other Names:

Dexbrompheniramine maleate

(+)-brompheniraminum; (S)-(+)-brompheniramine; (S)-brompheniramine; d-brompheniramine

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

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

CPD000471616; DEXBROMPHENIRAMINE MALEATE

CPD000471616; DEXBROMPHENIRAMINE MALEATE; SAM001246556

D-Brompheniramine

D-Brompheniramine;Parabromdylamine;Parabromodylamine

D07543

DAP001066

DB00835

dexbromfeniramina; dexbrompheniramine; dexbrompheniraminum

Dexbrompheniramine

Dexbrompheniramine (BAN

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

Ilvin

INN); Brompheniramine Maleate (FDA

INN); Dexbrompheniramine 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

MFCD00072141

MFCD00865691

MolPort-005-935-546

N/A

NCGC00015146-07

NCGC00089782-02

Oprea1_690847

p-Bromdylamine

para-Bromdylamine

Parabromdylamine

Parabromodylamine

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)

[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 9.9 -40.9 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 EP0097523A2; EP0153836A2; EP0180597A1; EP0180597B1; EP0253104A1; EP0253104B1; EP0267051A2; EP0267051B1; EP0294993B1; EP0357369A2; EP0357369B1; EP0367746A2; EP0367746B1; EP0530311A1; EP0542926B1; EP0584108B1; EP0602112A1; EP0764169A2; EP0764169B1; EP087524 IBM Patent Data
Therapy H1 antihistamine SMDC MicroSource
biological_use Has antidepressant properties IBScreen Bioactives
mechanism Histamine H1 receptor antagonist IBScreen Bioactives
Target Histamine Receptor Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP02128d; 1 maleic acid NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP02128d; SALT: 1 maleic acid NIH Clinical Collection via PubChem

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

Rings

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