Details of the Drug

General Information of Drug (ID: DMF04AG)

• Drug Name: MR-2034
• Synonyms: MR 2034; MR-2034; (-)-alpha-(1R,5R,9R)-5,9-Dimethyl-2-(L-tetrahydrofurfuryl)-2'-hydroxy-6,7-benzomorphan; 2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-((tetrahydro-2-furanyl)methyl)-, (2R-(2-alpha,3(R*),6-alpha,11R*))-; 57236-85-8; AC1Q7AHJ; (2r,6r)-6,11-dimethyl-3-[(2r)-tetrahydrofuran-2-ylmethyl]-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol; BDBM81932; MR2034; LS-90624; CAS_57236-85-8

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); 301.4
  Logarithm of the Partition Coefficient (xlogp); 2.2
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C19H27NO2
  IUPAC Name: (1R,9R)-1,13-dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
  Canonical SMILES: CC1[C@H]2CC3=C([C@@]1(CCN2C[C@H]4CCCO4)C)C=C(C=C3)O
  InChI: InChI=1S/C19H27NO2/c1-13-18-10-14-5-6-15(21)11-17(14)19(13,2)7-8-20(18)12-16-4-3-9-22-16/h5-6,11,13,16,18,21H,3-4,7-10,12H2,1-2H3/t13?,16-,18-,19-/m1/s1
  InChIKey: NLKLXMMOJZHSCB-SENCRUMESA-N
• Cross-matching ID:
  PubChem CID: 123980
  CAS Number: 57236-85-8
  TTD ID: D0DO6P

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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 kappa (OPRK1)	DTT	OPRK1	9.17E-01	0.04	0.1

References

• [1] Syntheses and opioid receptor binding properties of carboxamido-substituted opioids. Bioorg Med Chem Lett. 2009 Jan 1;19(1):203-8.