Details of the Drug

General Information of Drug (ID: DM7SEM1)

Drug Name

N-Benzyl-17-(cyclobutylmethyl)morphinan-3-amine

Synonyms

CHEMBL571560; N-Benzyl-17-(cyclobutylmethyl)morphinan-3-amine; MCL-630

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): 1

Molecular Weight (mw)

400.6

Logarithm of the Partition Coefficient (xlogp)

6.2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C28H36N2
IUPAC Name: (1R,9R,10R)-N-benzyl-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
Canonical SMILES: C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)NCC5=CC=CC=C5)CC6CCC6
InChI: InChI=1S/C28H36N2/c1-2-7-21(8-3-1)19-29-24-13-12-23-17-27-25-11-4-5-14-28(25,26(23)18-24)15-16-30(27)20-22-9-6-10-22/h1-3,7-8,12-13,18,22,25,27,29H,4-6,9-11,14-17,19-20H2/t25-,27+,28+/m0/s1
InChIKey: WFGYABIAABXTFI-KJYTXNCISA-N

Cross-matching ID

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)

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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)

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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.