Details of the Drug

General Information of Drug (ID: DM9V0KP)

Drug Name

WR85915

Synonyms

azasetron hydrochloride; 123040-16-4; Azasetron HCl; Serotone; Azasetron (hydrochloride); Y-25130 hydrochloride; 141922-90-9; C17H20ClN3O3.HCl; Azasetron hydrochloride [JAN]; 6-chloro-4-methyl-3-oxo-N-(quinuclidin-3-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxamide hydrochloride; Azasetron hydrochloride (JAN); N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide hydrochloride; 2H-1,4-Benzoxazine-8-carboxamide, 3,4-dihydro-N-1-azabicyclo(2.2.2)oct-3-yl-6-chloro-

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

386.3

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

2

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

4

Chemical Identifiers

Formula: C17H21Cl2N3O3
IUPAC Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;hydrochloride
Canonical SMILES: CN1C(=O)COC2=C(C=C(C=C21)Cl)C(=O)NC3CN4CCC3CC4.Cl
InChI: InChI=1S/C17H20ClN3O3.ClH/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21;/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23);1H
InChIKey: DBMKBKPJYAHLQP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 115000
ChEBI ID: CHEBI:31246
CAS Number: 123040-16-4
TTD ID: D09ZSA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tubulin (TUB)	TTML2WA	NOUNIPROTAC	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Acetylcholinesterase (ACHE)	OT2H8HG6	ACES_HUMAN	Gene/Protein Processing	[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

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Tubulin (TUB)	DTT	NO-GeName	7.94E-02	0.35	0.43

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Cellular effects of leishmanial tubulin inhibitors on L. donovani. Mol Biochem Parasitol. 2000 Oct;110(2):223-36.
2	Profiling the Tox21 Chemical Collection for Acetylcholinesterase Inhibition. Environ Health Perspect. 2021 Apr;129(4):47008. doi: 10.1289/EHP6993. Epub 2021 Apr 12.