Details of the Drug

General Information of Drug (ID: DMLP9VM)

Drug Name

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

Synonyms

CHEMBL571998; N-Benzyl-17-(cyclopropylmethyl)morphinan-3-amine; MCL-610

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)

386.6

Logarithm of the Partition Coefficient (xlogp)

5.7

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C27H34N2
IUPAC Name: (1R,9R,10R)-N-benzyl-17-(cyclopropylmethyl)-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)CC6CC6
InChI: InChI=1S/C27H34N2/c1-2-6-20(7-3-1)18-28-23-12-11-22-16-26-24-8-4-5-13-27(24,25(22)17-23)14-15-29(26)19-21-9-10-21/h1-3,6-7,11-12,17,21,24,26,28H,4-5,8-10,13-16,18-19H2/t24-,26+,27+/m0/s1
InChIKey: CDLAPAAACNSKLQ-WYMJOSIYSA-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.