Details of the Drug

General Information of Drug (ID: DMGDC36)

Drug Name

PNU-282987

Synonyms

Benzamide, N-(3R)-1-azabicyclo[222]oct-3-yl-4-chloro-; PNU282987; 123464-89-1; 711085-63-1; PNU 282987; UNII-27M563MU5U; N-(3R)-1-Azabicyclo[222]oct-3-yl-4-chlorobenzamide; CHEMBL177611; 27M563MU5U; Benzamide, N-(3R)-1-azabicyclo(222)oct-3-yl-4-chloro-; CHEMBL554984; PNU-282,987; PNU-282987 free base; SCHEMBL677422; PNU282987HCl; GTPL3988; CHEBI:92508; CTK2H4027; MolPort-023-219-197; MolPort-003-983-664; HMS3268J18; ZINC3990028; BDBM50161764; BDBM50161753; ABP000998; AKOS016339643; AKOS024457037; KS-1399; API0008100; N-((3R)-1-Azabicyclo(222)oct-3-yl)-4-chlorobenzamide hydrochloride; ISIS 25302

Indication

Disease Entry	ICD 11	Status	REF
Schizophrenia	6A20	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

301.2

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

2

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

2

Chemical Identifiers

Formula: C14H18Cl2N2O
IUPAC Name: N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chlorobenzamide;hydrochloride
Canonical SMILES: C1CN2CCC1[C@H](C2)NC(=O)C3=CC=C(C=C3)Cl.Cl
InChI: InChI=1S/C14H17ClN2O.ClH/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17;/h1-4,10,13H,5-9H2,(H,16,18);1H/t13-;/m0./s1
InChIKey: HSEQUIRZHDYOIX-ZOWNYOTGSA-N

Cross-matching ID

PubChem CID: 11243536
CAS Number: 123464-89-1
TTD ID: D06LKM
VARIDT ID: DR00756

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neuronal acetylcholine receptor alpha-7 (CHRNA7)	TTLA931	ACHA7_HUMAN	Antagonist	[2]
TNFA messenger RNA (TNF mRNA)	TTC97NF	TNFA_HUMAN	Not Available	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Schizophrenia

ICD Disease Classification

6A20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
TNFA messenger RNA (TNF mRNA)	DTT	TNF	7.38E-01	-0.07	-0.16

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3988).
2	The pipeline and future of drug development in schizophrenia. Mol Psychiatry. 2007 Oct;12(10):904-22.
3	Antisense oligonucleotide blockade of tumor necrosis factor-alpha in two murine models of colitis. J Pharmacol Exp Ther. 2003 Jan;304(1):411-24.