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]
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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
CAS Number: 119193-09-8
TTD ID: D0C2QF

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.