UCSF

ZINC13782937

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 24 No

Popular Name: IPRATROPIUM BROMIDE IPRATROPIUM BROMIDE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 22254-24-6 , 60205-81-4 , 66985-17-9, 22254-24-6 [a , 66985-17-9, 22254-24-6 [anhydrous] , [22254-24-6]

Other Names:

(1S,3S,5R)-3-Tropyloxy-8-isopropyltropanium bromide; (8r)-3-alpha-Hydroxy-8-isopropyl-1-alpha-H,5-alpha-H-tropiumbromide-(+-)-tropate; 1-alpha-H,5-alpha-H-Tropanium, 3-alpha-hydroxy-8-isopropyl-, bromide, (+-)-tropate; 3-alpha-Hydroxy-8-isopropyl-1-alpha-

(8-Methyl-8-isopropyl- 8-azoniabicyclo[3.2.1] oct-3-yl) 3-hydroxy-2-phenylpropanoate bromide

(8r)-3alpha-Hydroxy-8-isopropyl-1alphaH,5alphaH-tropanium bromide (+-)-tropate monohydrate; 8-Azoniabicyclo(3.2.1)octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide, monohydrate(endo, syn)-, ( -)-; ATROVENT; C20H30NO3.Br; COM

(endo,syn)-(+-)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-8-azoniabicyclo[3.2.1]octane bromide; 3alpha-hydroxy-8-isopropyl-1alphaH,5alphaH-tropanium bromide (+-)-tropate; 8-isopropylnoratropine methobromide; Ipratropiumbromid; N-isopr

ium

ium; -trop-

trop-

22254-24-6; Atrovent (TN); D02212; Ipratropium bromide (USAN); Ipratropium bromide hydrate (JP16)

22254-24-6; Ipratropium bromide; Prestwick_279

60205-81-4; C07052; Ipratropium

8-Azoniabicyclo(3.2.1)octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide, (endo,syn)-(+-)-, mixt. with 5-(1-hydroxy-2-((2-(4-hydroxyphenyl)-1-methylethyl)amino)ethyl)-1,3-benzenediol hydrobromide; Berodual; Bronchodual; C20H3

Aerodose

Aerovent

ALBUTEROL SULFATE; IPRATROPIUM BROMIDE; C20H30NO3.2C13H21NO3.Br.H2O4S; COMBIVENT; DUONEB; LS-178539

Apo-Ipravent

Apovent

Atem

Atronase

Atrovent

Atrovent Aerosol

Atrovent HFA

Atrovent Nasal

Atrovent, Apovent, Aerovent

Atrovent

BAN

Berodual

Bitrop

BRD-A05352148-004-02-0

BRD-A07029265-004-02-9

bromure d'ipratropium; bromuro de ipratropio; ipratropii bromidum; ipratropium bromide

CHEBI:569423

CPD001906775; IPRATROPIUM BROMIDE MONOHYDRATE; SAM002564215

CPD001906775; Ipratropium Bromide; SAM002564215

Disne-Asmol

DNC000806

FDA

INN

Ipatropium Bromide

Ipatropium Bromide;Ipratropium;N-Isopropylatropine

ipratropium

Ipratropium (bromide)

Ipratropium Bromide

Ipratropium Bromide (BAN

Ipratropium Bromide (FDA

ipratropium chloride

Ipratropiumbromide

Ipravent

Ipvent

Itrop

JAN

Kendral-Ipratropium

LS-187321

LS-187697

MFCD00069291

N-Isopropylatropine

Narilet

Normosecretol

QA-8733

Respontin

Rhinotrop

Rhinovent

Rinatec

Rinoberen

Rinovagos

SCH-1000-BR Monohydrate; SCH-1000-Br-

SCH-1000-Br-

Tropiovent

USAN)

Vagos

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) -1.47 9.34 -34.51 1 4 1 47 332.464 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.22e-03 g/l DrugBank-approved
ALOGPS_SOLUBILITY 7.01e-04 g/l DrugBank-approved
Target AChR Selleck Chemicals
biological_use Antiarrhythmic IBScreen Bioactives
Indications antiasthmatic, anticholinergic, bronchodilator KeyOrganics Bioactives
biological_use Antimuscarinic agent IBScreen Bioactives
biological_use Antispasmodic agent IBScreen Bioactives
mechanism Blocker of muscarinic receptors in the lung, inhibiting bronchoconstriction and mucus secretion IBScreen Bioactives
biological_use Bronchodilator IBScreen Bioactives
Therapy bronchodilator, antiarrhythmic SMDC MicroSource
biological_use Bronchodilator IBScreen Bioactives
Indications chronic obstructive pulmonary disease, asthma KeyOrganics Bioactives
PUBCHEM_PATENT_ID EP0008653A1; EP0043940A1; EP0090195A1; EP0098041A2; EP0107941A1; EP0158441A2; EP0158441B1; EP0159167A2; EP0159167B1; EP0159168A2; EP0167825A2; EP0205336A2; EP0205336B1; EP0214735A1; EP0214735B1; EP0234400A1; EP0239798A1; EP0258356B1; EP0294940A1; EP029494 IBM Patent Data
Patent Database Links EP1229034; EP1523975; EP1661570; EP1674079; EP1721605; EP1731140; EP1736147; EP1787639; EP1815845; EP1834643; EP1915985; EP1944016; EP1944018; US2002115655; US2003069310; US2003236298; US2004261190; US2005059686; US2005101540; US2005152846; US2005153957 ChEBI
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : I-0694; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER NIH Clinical Collection via PubChem
Target Others Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: I-0694; SUPPLIER_COMMENTS: WHITE POWDER NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-4-E Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic Eukaryotes 3 0.50 Binding ≤ 10μM
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
ACM3-2-E Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 5), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 1.51 0.51 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 1.02 0.52 Binding ≤ 1μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.83 0.53 Binding ≤ 1μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 1.51 0.51 Binding ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 1.02 0.52 Binding ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.83 0.53 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine regulates insulin secretion
G alpha (i) signalling events
G alpha (q) signalling events
Muscarinic acetylcholine receptors

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