Details of the Drug

General Information of Drug (ID: DMR4TM1)

• Drug Name: RTI-5989-23
• Synonyms: RTI-5989-23; CHEMBL50594; BDBM50064518; 3-{1-[3-(2-Chloro-phenyl)-allyl]-3,4-dimethyl-piperidin-4-yl}-phenol; 3-[(3R)-1-[(E)-3-(2-Chlorophenyl)allyl]-3alpha,4beta-dimethyl-4-piperidinyl]phenol

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 355.9
  Logarithm of the Partition Coefficient (xlogp); 5.9
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C22H26ClNO
  IUPAC Name: 3-[(3R,4R)-1-[(E)-3-(2-chlorophenyl)prop-2-enyl]-3,4-dimethylpiperidin-4-yl]phenol
  Canonical SMILES: C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C/C=C/C3=CC=CC=C3Cl
  InChI: InChI=1S/C22H26ClNO/c1-17-16-24(13-6-8-18-7-3-4-11-21(18)23)14-12-22(17,2)19-9-5-10-20(25)15-19/h3-11,15,17,25H,12-14,16H2,1-2H3/b8-6+/t17-,22+/m0/s1
  InChIKey: RRGWRLNJBLFYOG-KISUKSLOSA-N
• Cross-matching ID:
  PubChem CID: 10808145
  TTD ID: D0N0JC

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]

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 delta (OPRD1)	DTT	OPRD1	5.52E-01	0.03	0.23

References

• [1] Investigation of the N-substituent conformation governing potency and mu receptor subtype-selectivity in (+)-(3R, 4R)-dimethyl-4-(3-hydroxyphenyl)p... J Med Chem. 1998 May 21;41(11):1980-90.