Details of the Drug

General Information of Drug (ID: DM6EMGJ)

Drug Name

2-Benzylaminomethyl-3-hydroxymorphinan

Synonyms

CHEMBL578173; 2-Benzylaminomethyl-3-hydroxymorphinan

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)

376.5

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C25H32N2O
IUPAC Name: (1R,9R,10R)-5-[(benzylamino)methyl]-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
Canonical SMILES: CN1CC[C@]23CCCC[C@H]2[C@H]1CC4=CC(=C(C=C34)O)CNCC5=CC=CC=C5
InChI: InChI=1S/C25H32N2O/c1-27-12-11-25-10-6-5-9-21(25)23(27)14-19-13-20(24(28)15-22(19)25)17-26-16-18-7-3-2-4-8-18/h2-4,7-8,13,15,21,23,26,28H,5-6,9-12,14,16-17H2,1H3/t21-,23+,25+/m0/s1
InChIKey: BGGKLNVUQJUZIE-QQKQFIJSSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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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)

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References

1	Synthesis and opioid receptor binding affinities of 2-substituted and 3-aminomorphinans: ligands for mu, kappa, and delta opioid receptors. J Med Chem. 2010 Jan 14;53(1):402-18.