Details of the Drug

General Information of Drug (ID: DM3PIHV)

• Drug Name: MCL-154
• Synonyms: CHEMBL151872; BDBM50135811; (1R,9R,10R)-17-(cyclobutylmethyl)-4-[(10-{[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-yl]oxy}decyl)oxy]-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 761.2
  Logarithm of the Partition Coefficient (xlogp); 14.4
  Rotatable Bond Count (rotbonds); 17
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C52H76N2O2
  IUPAC Name: (1R,9R,10R)-17-(cyclobutylmethyl)-4-[10-[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]decoxy]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
  Canonical SMILES: C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)OCCCCCCCCCCOC5=CC6=C(C[C@@H]7[C@H]8[C@@]6(CCCC8)CCN7CC9CCC9)C=C5)CC1CCC1
  InChI: InChI=1S/C52H76N2O2/c1(3-5-11-31-55-43-23-21-41-33-49-45-19-7-9-25-51(45,47(41)35-43)27-29-53(49)37-39-15-13-16-39)2-4-6-12-32-56-44-24-22-42-34-50-46-20-8-10-26-52(46,48(42)36-44)28-30-54(50)38-40-17-14-18-40/h21-24,35-36,39-40,45-46,49-50H,1-20,25-34,37-38H2/t45-,46-,49+,50+,51+,52+/m0/s1
  InChIKey: NDMWWBDABLNMKI-YMWIEQFASA-N
• Cross-matching ID:
  PubChem CID: 44365804
  TTD ID: D0Q5AJ

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 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

References

• [1] Effect of linker substitution on the binding of butorphan univalent and bivalent ligands to opioid receptors. Bioorg Med Chem Lett. 2010 Mar 1;20(5):1507-9.