Details of the Drug

General Information of Drug (ID: DMA9DHE)

Drug Name

4-Benzoxazo-2-yl-1,4-diazabicyclo[3.2.2]nonane

Synonyms

CHEMBL611082; 4-Benzoxazo-2-yl-1,4-diazabicyclo[3.2.2]nonane; SCHEMBL373021; CXJLWJAYGMWLRR-UHFFFAOYSA-N; BDBM50309862

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)

243.3

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H17N3O
IUPAC Name: 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole
Canonical SMILES: C1CN2CCC1N(CC2)C3=NC4=CC=CC=C4O3
InChI: InChI=1S/C14H17N3O/c1-2-4-13-12(3-1)15-14(18-13)17-10-9-16-7-5-11(17)6-8-16/h1-4,11H,5-10H2
InChIKey: CXJLWJAYGMWLRR-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
5-HT 3A receptor (HTR3A)	DTT	HTR3A	6.60E-01	1.08E-02	0.04

Molecular Expression Atlas (MEA)

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References

1	Discovery of 4-(5-methyloxazolo[4,5-b]pyridin-2-yl)-1,4-diazabicyclo[3.2.2]nonane (CP-810,123), a novel alpha 7 nicotinic acetylcholine receptor ag... J Med Chem. 2010 Feb 11;53(3):1222-37.