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]
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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
CAS Number: 55488-86-3
TTD ID: D05ZIH

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 Interaction Atlas (MIA)

MIA Detail

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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

Molecular Expression Atlas (MEA)

MEA Detail

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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.