Details of the Drug

General Information of Drug (ID: DM0WKNI)

Drug Name

Bis-((-)-N-propargylmorphinan-3-yl) sebacoylate

Synonyms

CHEMBL372823; bis-((-)-N-propargylmorphinan-3-yl) sebacoylate

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

729

Logarithm of the Partition Coefficient (xlogp)

10.8

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C48H60N2O4
IUPAC Name: bis[(1R,9R)-17-prop-2-ynyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate
Canonical SMILES: C#CCN1CC[C@]23CCCCC2[C@H]1CC4=C3C=C(C=C4)OC(=O)CCCCCCCCC(=O)OC5=CC6=C(C[C@@H]7C8[C@@]6(CCCC8)CCN7CC#C)C=C5
InChI: InChI=1S/C48H60N2O4/c1-3-27-49-29-25-47-23-13-11-15-39(47)43(49)31-35-19-21-37(33-41(35)47)53-45(51)17-9-7-5-6-8-10-18-46(52)54-38-22-20-36-32-44-40-16-12-14-24-48(40,42(36)34-38)26-30-50(44)28-4-2/h1-2,19-22,33-34,39-40,43-44H,5-18,23-32H2/t39?,40?,43-,44-,47-,48-/m1/s1
InChIKey: CMJNSGDVJLNRPB-TXEWOLIYSA-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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Synthesis and preliminary in vitro investigation of bivalent ligands containing homo- and heterodimeric pharmacophores at mu, delta, and kappa opio... J Med Chem. 2006 Jan 12;49(1):256-62.