UCSF

ZINC01530761

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 27 No

Popular Name: Propantheline bromide Propantheline bromide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 298-50-0 , 50-34-0 , 50-34-0, 298-50-0 [propan , 50-34-0, 298-50-0 [propantheline] , [298-50-0] , [50-34-0]

Other Names:

(2-Hydroxyethyl)diisopropylmethylammonium bromide xanthene-9-carboxylate

(2-Hydroxyethyl)diisopropylmethylammonium bromide xanthene-9-carboxylate bromide

(2-Hydroxyethyl)diisopropylmethylammonium bromide xanthene-9-carboxylate; 2-Propanaminium, N-methyl-N-(1-methylethyl)-N-(2-((9H-xanthen-9-ylcarbonyl)oxy)ethyl)-, bromide; Ammonium, diisopropyl(2-hydroxyethyl)methyl-, bromide, xanthene-9-carboxylate; Bromu

2-Hydroxyethyl]diisopropylmethyl- ammonium bromide xanthene-9-carboxylate

2-Propanaminium, N-methyl-N-(1-methylethyl)-N-(2-((9H-xanthen-9-ylcarbonyl)oxy)ethyl)-

2-Propanaminium, N-methyl-N-(1-methylethyl)-N-(2-((9H-xanthen-9-ylcarbonyl)oxy)ethyl)-, bromide

2-Propanaminium, N-methyl-N-(1-methylethyl)-N-(2-((9H-xanthen-9-ylcarbonyl)oxy)ethyl)-, bromide (1:1)

2-Propanaminium, N-methyl-N-(1-methylethyl)-N-(2-((9H-xanthen-9-ylcarbonyl)oxy)ethyl)-; Ammonium, (2-hydroxyethyl)diisopropylmethyl-, xanthene-9-carboxylate (ester); C23H30NO3; EINECS 206-063-2; HSDB 3174; LS-174268; Pro-Banthine; Probanthine; Propantheli

298-50-0

298-50-0; C07506; Propantheline

50-34-0

50-34-0; CPD000058661; Pro-Banthine; SAM002554922

50-34-0; D00481; Pro-banthine (TN); Propantheline bromide (JP16/USP/INN)

50-34-0; Prestwick_241; Propantheline bromide

AB00053808

AC-13428

AC1L1J9G

AC1L1SQ1

Ammonium, (2-hydroxyethyl)diisopropylmethyl-, xanthene-9-carboxylate (ester)

Ammonium, diisopropyl(2-hydroxyethyl)methyl-, bromide, xanthene-9-carboxylate

BPBio1_000829

Bromure de propantheline

Bromure de propantheline [INN-French]

Bromuro de proantelina

Bromuro de proantelina [INN-Spanish]

BSPBio_000753

BSPBio_002436

C07506

C11762; Propantheline chloride

C23H30NO3

CAS-50-34-0

CCRIS 6271

CHEMBL1240

CID4934

CID9279

Corrigast

CPD000058661

CPD000058661; Pro-Banthine; Propantheline bromide; SAM002554922

D00481

DAP001123

DB00782

Diisopropyl(2-hydroxyethyl)methylammonium bromide xanthene-9-carboxylate

DivK1c_000802

EINECS 200-030-6

EINECS 206-063-2

Ercorax

Ercotina

EU-0101014

FDA

FDA)

HMS1570F15

HMS1920L18

HMS2092C19

HMS502I04

HSDB 3174

IDI1_000802

INN

JAN

KBio1_000802

KBio2_001350

KBio2_003918

KBio2_006486

KBio3_001764

KBioGR_001345

KBioSS_001350

Ketaman

Kivatin

L001263

LS-1304

LS-174268

methyl-di(propan-2-yl)-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium

methyl-di(propan-2-yl)-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide

MFCD00050291

MFCD00864455

MFCD05237244

MLS000028703

MLS001076547

MLS001333690

MolPort-003-666-273

N-methyl-N-(1-methylethyl)-N-{2-[(9H-xanthen-9-ylcarbonyl)oxy]ethyl}propan-2-aminium bromide

NCGC00015854-01

NCGC00015854-02

NCGC00015854-07

NCGC00016219-01

NCGC00021543-03

NCGC00094306-01

NCGC00094306-02

NCGC00094306-03

NCGC00094306-04

NCGC00094306-05

NCI-C56257

Neometantyl

Neopepulsan

NINDS_000802

P 8891

Pantas

Pantheline

Pervagal

Prestwick0_000827

Prestwick1_000827

Prestwick2_000827

Prestwick3_000827

Prestwick_241

Pro-banthine

Pro-Banthine (TN)

Pro-Gastron

PROBANTHINE

Probantine

Prodixamon

Propantel

Propantelina bromuro

Propantelina bromuro [DCIT]

Propanthel

Propantheline

Propantheline (bromide)

Propantheline Bromide

Propantheline Bromide (BAN

Propantheline bromide (JP15/USP/INN)

Propantheline bromide [USAN:INN:BAN:JAN]

Propantheline Bromide;Propanthelinium;Propanthelinum

Propanthelini bromidum

Propanthelini bromidum [INN-Latin]

Propanthelinium

Propanthelinum

Proparacaine

SAM002554922

SC-3171

SMR000058661

SPBio_001339

SPBio_002674

SPECTRUM1500511

Spectrum2_001300

Spectrum3_000882

Spectrum4_000973

Spectrum5_001076

Spectrum_000870

ST51052930

TL8003337

UNII-1306V2B0Q8

UNII-UX9Z118X9F

USP

USP)

Xanthene-9-carboxylic acid, ester with (2-hydroxyethyl)diisopropylmethylammonium bromide

ZINC01530761

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) 0.79 13.17 -36.89 0 4 1 36 368.497 7 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 7.22e-05 g/l DrugBank-approved
Therapy anticholinergic SMDC Iconix
PUBCHEM_PATENT_ID EP0006286A1; EP0006679A1; EP0010418A1; EP0010894A1; EP0014057A1; EP0045155A1; EP0056973A1; EP0059597A2; EP0060094A2; EP0060696A1; EP0060697A1; EP0061318A2; EP0064210A1; EP0064210B2; EP0065823A1; EP0067508A1; EP0069385A2; EP0082376A2; EP0139270A2; EP015009 IBM Patent Data
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : P-4211; NCC_SUPPLIER_SAMPLE_COMMENTS : OFF-WHITE POWDER; 1 bromide NIH Clinical Collection via PubChem
Indications overactive bladder, excessive sweating KeyOrganics Bioactives
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: P-4211; SALT: 1 bromide; SUPPLIER_COMMENTS: OFF-WHITE POWDER NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 6310 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 10000 0.26 Functional ≤ 10μM

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