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]
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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: CHEBI:140079
CAS Number: 123258-84-4
TTD ID: D02NIP

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.