Details of the Drug

General Information of Drug (ID: DM39YW1)

• Drug Name: MCL-182
• Synonyms: MCL-182; CHEMBL49143; 3-aminobutorphan; 3-Amino-N-cyclobutylmethylmorphinan

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); 310.5
  Logarithm of the Partition Coefficient (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C21H30N2
  IUPAC Name: (1R,9R,10R)-17-(cyclobutylmethyl)-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)N)CC5CCC5
  InChI: InChI=1S/C21H30N2/c22-17-8-7-16-12-20-18-6-1-2-9-21(18,19(16)13-17)10-11-23(20)14-15-4-3-5-15/h7-8,13,15,18,20H,1-6,9-12,14,22H2/t18-,20+,21+/m0/s1
  InChIKey: HXKMQQLYEGWJQB-CEWLAPEOSA-N
• Cross-matching ID:
  PubChem CID: 11255361
  TTD ID: D08RPH

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.