Details of the Drug

General Information of Drug (ID: DMQ28L9)

Drug Name
RTI-5989-25
Synonyms
RTI-5989-25; CHEMBL52451; ZINC13532660; BDBM50064515; 3-[3,4-Dimethyl-1-(3-o-tolyl-allyl)-piperidin-4-yl]-phenol; 3-[(3R,4R)-3,4-Dimethyl-1-(3-o-tolyl-allyl)-piperidin-4-yl]-phenol; 3-[(3R)-1-[(E)-3-(2-Methylphenyl)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
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 335.5
Logarithm of the Partition Coefficient (xlogp) 5.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C23H29NO
IUPAC Name
3-[(3R,4R)-3,4-dimethyl-1-[(E)-3-(2-methylphenyl)prop-2-enyl]piperidin-4-yl]phenol
Canonical SMILES
C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C/C=C/C3=CC=CC=C3C
InChI
InChI=1S/C23H29NO/c1-18-8-4-5-9-20(18)10-7-14-24-15-13-23(3,19(2)17-24)21-11-6-12-22(25)16-21/h4-12,16,19,25H,13-15,17H2,1-3H3/b10-7+/t19-,23+/m0/s1
InChIKey
FJFLDQXXCJUUBR-XECBNOGISA-N
Cross-matching ID
PubChem CID
9840689
TTD ID
D0I3XV

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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.