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]
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) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
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
CHEMBL91712
CAS Number
123040-69-7
UNII
77HC7URR9Z
DrugBank ID
DB16837
TTD ID
D00SVU
VARIDT ID
DR01499
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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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]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) 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.