Details of the Drug

General Information of Drug (ID: DMDPM7R)

Drug Name

Y-25130

Synonyms

Azasetron; Nazasetron; Azasetron [INN]; C17H20ClN3O3; 123039-99-6; WUKZPHOXUVCQOR-UHFFFAOYSA-N; Azasetron (INN); 6-Chloro-4-methyl-3-oxo-N-(quinuclidin-3-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxamide; NCGC00024563-02; DSSTox_RID_81029; DSSTox_CID_25651; DSSTox_GSID_45651; (- )-6-Chloro-3,4-dihydro-4-methyl-3-oxo-N-3-quinuclidinyl-2H-1,4-benzoxazine-8-carboxamide; N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide

Indication

Disease Entry	ICD 11	Status	REF
Nausea and vomiting	MD90	Approved	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

349.8

Logarithm of the Partition Coefficient (xlogp)

1.6

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C17H20ClN3O3
IUPAC Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
Canonical SMILES: CN1C(=O)COC2=C(C=C(C=C21)Cl)C(=O)NC3CN4CCC3CC4
InChI: InChI=1S/C17H20ClN3O3/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)
InChIKey: WUKZPHOXUVCQOR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2264
ChEBI ID: CHEBI:91712
CAS Number: 123040-69-7
TTD ID: D00SVU
VARIDT ID: DR01499

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 3 receptor (5HT3R)	TTNXLKE	NOUNIPROTAC	Antagonist	[2]

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Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
P-glycoprotein 1 (ABCB1)	DTUGYRD	MDR1_HUMAN	Substrate	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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: 2285).
2	The antiemetic profile of Y-25130, a new selective 5-HT3 receptor antagonist. Eur J Pharmacol. 1991 Apr 24;196(3):299-305.
3	Human intestinal transporter database: QSAR modeling and virtual profiling of drug uptake, efflux and interactions. Pharm Res. 2013 Apr;30(4):996-1007.