Details of the Drug

General Information of Drug (ID: DMZ8PBE)

Drug Name
6beta-naltrexol HCl
Synonyms
CHEMBL558140; UNII-765G11MG24; 765G11MG24; 55488-86-3; Naltrexone metabolite 6; A-Naltrexol (hydrochloride); 6beta-Naltrexol hydrochloride; HY-G0019; 6beta-Hydroxynaltrexone hydrochloride; Morphinan-3,6,14-triol, 17-(cyclopropylmethyl)-4,5-epoxy-, hydrochloride, (5alpha,6beta)-; Naltrexone metabolite 6AfAE'A centa' notA inverted exclamation markAfasA'A; AfAE'Adaggeratrade markAfA centA centasA notA em leaderA inverted exclamation mark-Naltrexol (hydrochloride)
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 379.9
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 2
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 5
Chemical Identifiers
Formula
C20H26ClNO4
IUPAC Name
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
Canonical SMILES
C1C[C@]2([C@H]3CC4=C5[C@@]2(CCN3CC6CC6)[C@H]([C@@H]1O)OC5=C(C=C4)O)O.Cl
InChI
InChI=1S/C20H25NO4.ClH/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11;/h3-4,11,14-15,18,22-24H,1-2,5-10H2;1H/t14-,15-,18+,19+,20-;/m1./s1
InChIKey
FSQFFCPJTDFOAN-CDHBEYIESA-N
Cross-matching ID
PubChem CID
45110000
ChEBI ID
CHEMBL558140
CAS Number
55488-86-3
TTD ID
D05ZIH
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor delta (OPRD1) TT27RFC OPRD_HUMAN Inhibitor [1]
Opioid receptor kappa (OPRK1) TTQW87Y OPRK_HUMAN Inhibitor [1]
Opioid receptor mu (MOP) TTKWM86 OPRM_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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
Opioid receptor delta (OPRD1) DTT OPRD1 5.52E-01 0.03 0.23
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References

1 Design, synthesis, and characterization of 6beta-naltrexol analogs, and their selectivity for in vitro opioid receptor subtypes. Bioorg Med Chem Lett. 2009 May 15;19(10):2811-4.