Details of the Drug

General Information of Drug (ID: DMZTGN2)

Drug Name

Methylnaltrexone bromide

Synonyms

Relistor; Methylnaltrexone (Bromide); Naltrexone methobromide; 73232-52-7; N-Methylnaltrexone Bromide; MRZ-2663BR; N-Cyclopropylmethyl-noroxymorphone Methobromide; Methylnaltrexone; MNTX; C21H26NO4Br; MOA-728; Relistor (TN); MRZ 2663BR; Naltrexone Methyl Bromide; N-Methyl Naltrexone Bromide; MNTX-302; SCHEMBL2798188; CHEMBL1201770; IFGIYSGOEZJNBE-KNLJMPJLSA-N; ONO-3849; Methylnaltrexone bromide (JAN/USAN); 3844AH; AKOS015896214; CS-0762; AN-37324; HY-75766; Methylnaltrexone bromide, > W-5330; CHIR-01020

Indication

Disease Entry	ICD 11	Status	REF
Opioid-induced constipation	DB32.1	Approved	[1]
Obesity	5B81	Preclinical	[2]

Affected Organisms

Humans and other mammals

ATC Code

A06AH01: Methylnaltrexone bromide

A06AH: Peripheral opioid receptor antagonists

A06A: DRUGS FOR CONSTIPATION

A06: DRUGS FOR CONSTIPATION

A: ALIMENTARY TRACT AND METABOLISM

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

436.3

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

ADMET Property

Clearance: The clearance of drug is 10.5 +/- 1.5 mL/min/kg []
Half-life: The concentration or amount of drug in body reduced by one-half in 8.89 +/- 2.59 hours [3]
Vd: The volume of distribution (Vd) of drug is 1.1 L/kg []

Chemical Identifiers

Formula: C21H26BrNO4
IUPAC Name: (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;bromide
Canonical SMILES: C[N+]1(CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)CC6CC6.[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
InChIKey: IFGIYSGOEZJNBE-KNLJMPJLSA-N

Cross-matching ID

PubChem CID: 5361917
ChEBI ID: CHEMBL1201770
CAS Number: 73232-52-7
UNII: 0RK7M7IABE
DrugBank ID: DB06800
TTD ID: D03YVO
ACDINA ID: D01244

Drug-Molecule Activity Atlas (DMA)^NEW

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Drug Pharmacogenomic Perturbation (DPP)^NEW

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Drug ADMET Endpoint Profile (DAE)^NEW

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Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Melanocortin receptor 4 (MC4R)	TTD0CIQ	MC4R_HUMAN	Agonist	[2]
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Modulator	[1]

Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Opioid-induced constipation

ICD Disease Classification

DB32.1

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Opioid receptor mu (MOP)	DTT	OPRM1	5.94E-01	-0.02	-0.17

Molecular Expression Atlas (MEA)

MEA Detail

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Drug Inactive Ingredient(s) (DIG) and Formulation(s) of This Drug

DIG

DIG Name	DIG ID	PubChem CID	Functional Classification
Sodium lauryl sulfate	E00464	3423265	Emulsifying agent; Modified-release agent; Penetration agent; Solubilizing agent; Surfactant; lubricant
Stearic acid	E00079	5281	Emulsifying agent; Solubilizing agent; Viscosity-controlling agent; lubricant
Glycine hydrochloride	E00272	22316	Buffering agent; Disintegrant; Lyophilization aid
Carmellose sodium	E00625	Not Available	Disintegrant
Crospovidone	E00626	Not Available	Disintegrant
Edetate calcium disodium	E00487	6093170	Complexing agent
Poloxamer 407	E00646	Not Available	Emulsifying agent; Solubilizing agent; Surfactant
Polyethylene glycol 4000	E00654	Not Available	Coating agent; Diluent; Ointment base; Plasticizing agent; Solvent; Suppository base; lubricant
Polyvinyl alcohol	E00666	Not Available	Coating agent; Emulsion stabilizing agent; Film/Membrane-forming agent
Sodium chloride	E00077	5234	Diluent; Tonicity agent
Talc	E00520	16211421	Anticaking agent; Diluent; Glidant; lubricant
Titanium dioxide	E00322	26042	Coating agent; Colorant; Opacifying agent
Hydrophobic colloidal silica	E00285	24261	Anticaking agent; Emulsion stabilizing agent; Glidant; Suspending agent; Viscosity-controlling agent
Cellulose microcrystalline	E00698	Not Available	Adsorbent; Suspending agent; Diluent


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Pharmaceutical Formulation

Formulation Name	Drug Dosage	Dosage Form	Route
Methylnaltrexone Bromide 150mg tablet	150mg	Tablet	Oral
Methylnaltrexone Bromide 8mg/0.4ml solution	8mg/0.4ml	Solution	Subcutaneous
Methylnaltrexone Bromide 12mg/0.6ml solution	12mg/0.6ml	Solution	Subcutaneous

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References

1	2008 FDA drug approvals. Nat Rev Drug Discov. 2009 Feb;8(2):93-6.
2	Emerging drugs for obesity: linking novel biological mechanisms to pharmaceutical pipelines. Expert Opin Emerg Drugs. 2005 Aug;10(3):643-60.
3	Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds