METHYLNALTREXONE BROMIDE

Search structure
Trade Names:
Synonyms:
Status: Approved (2008)
Entry Type: Small molecule
Molecule Category: Salt
ATC: A06AH01
UNII: RFO6IL3D3M
Parent Compound: METHYLNALTREXONE

Structure
InChI Key IFGIYSGOEZJNBE-KNLJMPJLSA-N
Smile C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[Br-]
InChI
InChI=1S/C21H25NO4.BrH/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13;/h4-5,12,16,19,25H,2-3,6-11H2,1H3;1H/t16-,19+,20+,21-,22?;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26BrNO4
Molecular Weight 436.35
AlogP 1.67
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 66.76
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 26.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Mu opioid receptor antagonist DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor
- - - 501-3460 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pancreatic Neoplasms 3 D010190 ClinicalTrials
Ileus 3 D045823 ClinicalTrials

Related Entries

Scaffolds

Parent

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
30.52
Gastrointestinal disorders
15.69
Injury, poisoning and procedural complications
12.16
Nervous system disorders
5.45
Musculoskeletal and connective tissue disorders
4.81
Vascular disorders
3.5
Skin and subcutaneous tissue disorders
3.47
Psychiatric disorders
3.19
Product issues
2.78
Respiratory, thoracic and mediastinal disorders
2.65
Infections and infestations
2.42
Cardiac disorders
2.19

Cross References

Resources Reference
ChEMBL CHEMBL1201770
FDA SRS RFO6IL3D3M
PubChem 16089914
SureChEMBL SCHEMBL2798188
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