Details of the Drug

General Information of Drug (ID: DMR2K4F)

• Drug Name: MCL-445
• Synonyms: MCL-445; CHEMBL243195; BDBM50210553

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 367.5
  Logarithm of the Partition Coefficient (xlogp); 3.8
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C23H33N3O
  IUPAC Name: 1-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-3-methylurea
  Canonical SMILES: CNC(=O)NC1=CC2=C(C[C@@H]3[C@H]4[C@@]2(CCCC4)CCN3CC5CCC5)C=C1
  InChI: InChI=1S/C23H33N3O/c1-24-22(27)25-18-9-8-17-13-21-19-7-2-3-10-23(19,20(17)14-18)11-12-26(21)15-16-5-4-6-16/h8-9,14,16,19,21H,2-7,10-13,15H2,1H3,(H2,24,25,27)/t19-,21+,23+/m0/s1
  InChIKey: URMRSPJBIISGIL-XKCSPQBFSA-N
• Cross-matching ID:
  PubChem CID: 44429065
  TTD ID: D0IY2V

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] In-vitro investigation of oxazol and urea analogues of morphinan at opioid receptors. Bioorg Med Chem. 2007 Jun 15;15(12):4106-12.