Details of the Drug

General Information of Drug (ID: DMCPW5F)

• Drug Name: MCL-153

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); 677
  Logarithm of the Partition Coefficient (xlogp); 11.5
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C46H64N2O2
  IUPAC Name: (1R,9R,10R)-17-(cyclobutylmethyl)-4-[4-[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]butoxy]-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)OCCCCOC5=CC6=C(C[C@@H]7[C@H]8[C@@]6(CCCC8)CCN7CC9CCC9)C=C5)CC1CCC1
  InChI: InChI=1S/C46H64N2O2/c1-3-19-45-21-23-47(31-33-9-7-10-33)43(39(45)13-1)27-35-15-17-37(29-41(35)45)49-25-5-6-26-50-38-18-16-36-28-44-40-14-2-4-20-46(40,42(36)30-38)22-24-48(44)32-34-11-8-12-34/h15-18,29-30,33-34,39-40,43-44H,1-14,19-28,31-32H2/t39-,40-,43+,44+,45+,46+/m0/s1
  InChIKey: FETCHTUKZYXAPU-DODYBPFYSA-N
• Cross-matching ID:
  PubChem CID: 11411315
  TTD ID: D06IXE

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.