Details of the Drug

General Information of Drug (ID: DM2N637)

Drug Name
LY-25582
Synonyms
3-[1-(3-Cyclohexyl-3-hydroxy-propyl)-3,4-dimethyl-piperidin-4-yl]-phenol; LY-255582; LY255582; CHEMBL300662; 119193-09-8; LY 255582; SCHEMBL2740453; AOB5354; (3R,4R)3-[1-(3-Cyclohexyl-3-hydroxy-propyl)-3,4-dimethyl-piperidin-4-yl]-phenol; ZINC3783617; BDBM50045775; NCGC00408804-01; AS-16869; LY255582, > 3-[(3R,4R)-1-((S)-3-Cyclohexyl-3-hydroxy-propyl)-3,4-dimethyl-piperidin-4-yl]-phenol; 3-((3R,4R)-1-((S)-3-cyclohexyl-3-hydroxypropyl)-3,4-dimethylpiperidin-4-yl)phenol; 1-Piperidinepropanol,
Indication
Disease Entry ICD 11 Status REF
Obesity 5B81 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 345.5
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H35NO2
IUPAC Name
3-[(3R,4R)-1-[(3S)-3-cyclohexyl-3-hydroxypropyl]-3,4-dimethylpiperidin-4-yl]phenol
Canonical SMILES
C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)CC[C@@H](C3CCCCC3)O
InChI
InChI=1S/C22H35NO2/c1-17-16-23(13-11-21(25)18-7-4-3-5-8-18)14-12-22(17,2)19-9-6-10-20(24)15-19/h6,9-10,15,17-18,21,24-25H,3-5,7-8,11-14,16H2,1-2H3/t17-,21-,22+/m0/s1
InChIKey
LVVHEFJXPXAUDD-BULFRSBZSA-N
Cross-matching ID
PubChem CID
9906198
ChEBI ID
CHEMBL300662
CAS Number
119193-09-8
TTD ID
D0C2QF
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 [2]
Opioid receptor kappa (OPRK1) TTQW87Y OPRK_HUMAN Inhibitor [2]
Opioid receptor mu (MOP) TTKWM86 OPRM_HUMAN Antagonist [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Obesity
ICD Disease Classification 5B81
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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Emerging drugs for obesity: linking novel biological mechanisms to pharmaceutical pipelines. Expert Opin Emerg Drugs. 2005 Aug;10(3):643-60.
2 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.
3 Structure activity relationship studies of carboxamido-biaryl ethers as opioid receptor antagonists (OpRAs). Part 2. Bioorg Med Chem Lett. 2007 Dec 15;17(24):6841-6.