General Information of the Compound
Compound ID
CP0880333
Compound Name
METHYLNALTREXONE BROMIDE
    Show/Hide
Synonyms
3844AH
73232-52-7
AKOS015896214
AN-37324
C21H26NO4Br
CHEMBL1201770
CHIR-01020
CS-0762
HY-75766
IFGIYSGOEZJNBE-KNLJMPJLSA-N
MNTX
MNTX-302
MOA-728
MRZ 2663BR
MRZ-2663BR
Methylnaltrexone
Methylnaltrexone (Bromide)
Methylnaltrexone bromide
Methylnaltrexone bromide (JAN/USAN)
Methylnaltrexone bromide, &gt
N-Cyclopropylmethyl-noroxymorphone Methobromide
N-Methyl Naltrexone Bromide
N-Methylnaltrexone Bromide
Naltrexone Methyl Bromide
Naltrexone methobromide
ONO-3849
Relistor
Relistor (TN)
SCHEMBL2798188
W-5330
    Show/Hide
Structure
Formula
C21H26BrNO4
Molecular Weight
436.346
Canonical SMILES
C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[Br-]
    Show/Hide
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
    Show/Hide
InChIKey
IFGIYSGOEZJNBE-KNLJMPJLSA-N
CAS
73232-52-7
Physicochemical Property
logP
-1.326
Rotatable Bonds
2
Heavy Atom Count
27
Polar Areas
66.76
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
27

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 5361917
SID: 14832534
ChEMBL ID
CHEMBL1201770
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01200, Delta-type opioid receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 501.19 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 3460 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01188, Kappa-type opioid receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 19.95 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01515, Mu-type opioid receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
Ki = 5.48 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 7.943 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Methylnaltrexone bromide )
Drug Name Methylnaltrexone bromide
Company Progenics
Indication
Opioid-induced constipation
Approved
Obesity
Preclinical
Target(s)
Opioid receptor mu (MOP)
 Target Info 
Modulator
Melanocortin receptor 4 (MC4R)
 Target Info 
Agonist