Details of the Drug

General Information of Drug (ID: DMUD2R9)

Drug Name

6-(2-benzylisoindolin-5-yloxy)nicotinamide

Synonyms

CHEMBL238362; 6-(2-benzylisoindolin-5-yloxy)nicotinamide; SCHEMBL3690327; GGVSFVBTUMOASO-UHFFFAOYSA-N; BDBM50226248

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

345.4

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C21H19N3O2
IUPAC Name: 6-[(2-benzyl-1,3-dihydroisoindol-5-yl)oxy]pyridine-3-carboxamide
Canonical SMILES: C1C2=C(CN1CC3=CC=CC=C3)C=C(C=C2)OC4=NC=C(C=C4)C(=O)N
InChI: InChI=1S/C21H19N3O2/c22-21(25)16-7-9-20(23-11-16)26-19-8-6-17-13-24(14-18(17)10-19)12-15-4-2-1-3-5-15/h1-11H,12-14H2,(H2,22,25)
InChIKey: GGVSFVBTUMOASO-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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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 mu (MOP)	DTT	OPRM1	5.94E-01	-0.02	-0.17

Molecular Expression Atlas (MEA)

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References

1	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.