Details of the Drug

General Information of Drug (ID: DMY1DFK)

Drug Name
ITASETRON
Synonyms
DAU6215CL; DAU-6215; Itasetron < Rec INN; U-98079A; N-(endo-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl)-2-oxo-2,3-dihydro-1H-benzimidazole-1-carboxamide; 2-Oxo-N-(1alphaH,5alphaH-tropan-3alpha-yl)-1-benzimidazoline-1-carboxamide
Indication
Disease Entry ICD 11 Status REF
Nausea MD90 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 300.36
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H20N4O2
IUPAC Name
N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3H-benzimidazole-1-carboxamide
Canonical SMILES
CN1[C@@H]2CC[C@H]1CC(C2)NC(=O)N3C4=CC=CC=C4NC3=O
InChI
InChI=1S/C16H20N4O2/c1-19-11-6-7-12(19)9-10(8-11)17-15(21)20-14-5-3-2-4-13(14)18-16(20)22/h2-5,10-12H,6-9H2,1H3,(H,17,21)(H,18,22)/t10?,11-,12+
InChIKey
RWXRJSRJIITQAK-YOGCLGLASA-N
Cross-matching ID
PubChem CID
6918106
ChEBI ID
CHEMBL140079
CAS Number
123258-84-4
TTD ID
D02NIP
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
5-HT 3 receptor (5HT3R) TTNXLKE NOUNIPROTAC Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT02259985) Effects of Food on the Bioavailability and Pharmacokinetic Profile of Itasetron After a Single Oral Dose in Healthy Male Subjects. U.S. National Institutes of Health.
2 Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.