Details of the Drug

General Information of Drug (ID: DMXWSIU)

Drug Name

MR-2266

Synonyms

Mrz 2266 BS; MR 2266; MR-2266; MR-2266-BS; (-)-Mr 2266; (-)-2-(3-Furylmethyl)-5,9-diethyl-2'-hydroxy-6,7-benzomorphan; 56649-76-4; (+/-)-2-(3-Furylmethyl)-2'-hydroxy-5,9alpha-diethyl-6,7-benzomorphan hydrochloride; 2,6-Methano-3-benzazocin-8-ol, 6,11-diethyl-3-(3-furanylmethyl)-1,2,3,4,5,6-hexahydro-, (2R,6R,11R)-; 2,6-Methano-3-benzazocin-8-ol, 6,11-diethyl-3-(3-furanylmethyl)-1,2,3,4,5,6-hexahydro-, (2R-(2alpha,6alpha,11R*))-; Mr1302 MS; Mr2267; Mr 2267; SCHEMBL4404993; BDBM82508; Mr2266; ZINC5492542; CAS_56649-76-4

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 (mw)

325.4

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C21H27NO2
IUPAC Name: (1R,9R,13R)-1,13-diethyl-10-(furan-3-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
Canonical SMILES: CC[C@H]1[C@H]2CC3=C([C@@]1(CCN2CC4=COC=C4)CC)C=C(C=C3)O
InChI: InChI=1S/C21H27NO2/c1-3-18-20-11-16-5-6-17(23)12-19(16)21(18,4-2)8-9-22(20)13-15-7-10-24-14-15/h5-7,10,12,14,18,20,23H,3-4,8-9,11,13H2,1-2H3/t18-,20+,21+/m0/s1
InChIKey: HEYXXBUDMDVUNQ-CEWLAPEOSA-N

Cross-matching ID

PubChem CID: 3034816
CAS Number: 56649-76-4
TTD ID: D0M4DI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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 kappa (OPRK1)	DTT	OPRK1	9.17E-01	0.04	0.1

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Electrophilic gamma-lactone kappa-opioid receptor probes. Analogues of 2'-hydroxy-2-tetrahydrofurfuryl-5,9-dimethyl-6,7-benzomorphan diastereomers. J Med Chem. 1991 Aug;34(8):2438-44.