Details of the Drug

General Information of Drug (ID: DM1V9YG)

Drug Name

BRL-52656

Synonyms

CHEMBL433508; BRL-52656; SCHEMBL7641140; BRL-52656A; BDBM50007164; 1-(2-Pyrrolidin-1-ylmethyl-piperidin-1-yl)-2-(4-trifluoromethyl-phenyl)-ethanone; 1-((S)-2-Pyrrolidin-1-ylmethyl-piperidin-1-yl)-2-(4-trifluoromethyl-phenyl)-ethanone; (S)-1-(2-Pyrrolidin-1-ylmethyl-piperidin-1-yl)-2-(4-trifluoromethyl-phenyl)-ethanone(BRL 52656)

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

354.4

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C19H25F3N2O
IUPAC Name: 1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
Canonical SMILES: C1CCN([C@@H](C1)CN2CCCC2)C(=O)CC3=CC=C(C=C3)C(F)(F)F
InChI: InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2/t17-/m0/s1
InChIKey: RFTWMVGLYKJUCZ-KRWDZBQOSA-N

Cross-matching ID

PubChem CID: 9865223
TTD ID: D0RN6V

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	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Pain

ICD Disease Classification

MG30-MG3Z

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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Opiate receptors within the blood-brain barrier mediate kappa agonist-induced water diuresis. J Pharmacol Exp Ther. 1993 Jul;266(1):164-71.
2	Kappa-opioid receptors behind the blood-brain barrier are involved in the anti-hypertensive effects of systemically administered kappa-agonists in the conscious spontaneously hypertensive rat. J Pharm Pharmacol. 1999 Nov;51(11):1251-6.