Details of the Drug

General Information of Drug (ID: DMCYD8Q)

Drug Name
(R)-ONDANSETRON
Synonyms
Ondansetron, (3R)-; UNII-8KTH918W9P; CHEMBL428411; 8KTH918W9P; 99614-60-5; 3R-Ondansetron [MI]; Ondansetron (base and/or unspecified salts); AC1LDIAR; SCHEMBL848379; ZINC4448; DTXSID20244166; BDBM50241365; PDSP1_000036; PDSP2_000036; 4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)-, (R)-; 4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)-, (3R)-; UNII-4AF302ESOS component FELGMEQIXOGIFQ-CYBMUJFWSA-N
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 293.4
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C18H19N3O
IUPAC Name
(3R)-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
Canonical SMILES
CC1=NC=CN1C[C@H]2CCC3=C(C2=O)C4=CC=CC=C4N3C
InChI
InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3/t13-/m1/s1
InChIKey
FELGMEQIXOGIFQ-CYBMUJFWSA-N
Cross-matching ID
PubChem CID
667538
ChEBI ID
CHEMBL428411
CAS Number
99614-60-5
TTD ID
D09GZH
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Voltage-gated potassium channel Kv11.1 (KCNH2) TTQ6VDM KCNH2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 A binary QSAR model for classification of hERG potassium channel blockers. Bioorg Med Chem. 2008 Apr 1;16(7):4107-19.