Details of the Drug

General Information of Drug (ID: DMP0NGX)

Drug Name
Cilansetron
Synonyms Calmactin; DU-123265; KC-9946; Cilansetron (USAN/INN)
Indication
Disease Entry ICD 11 Status REF
Irritable bowel syndrome DD91.0 Phase 3 [1]
Affected Organisms
Humans and other mammals
ATC Code
A03AE03: Cilansetron
A03AE: Serotonin receptor antagonists
A03A: DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A03: DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A: ALIMENTARY TRACT AND METABOLISM
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 319.4
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
ADMET Property
Bioavailability
The bioavailability of drug is 80% []
Half-life
The concentration or amount of drug in body reduced by one-half in 1.9 hours [2]
Chemical Identifiers
Formula
C20H21N3O
IUPAC Name
(12R)-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one
Canonical SMILES
CC1=NC=CN1C[C@H]2CCC3=C(C2=O)C4=CC=CC5=C4N3CCC5
InChI
InChI=1S/C20H21N3O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3/t15-/m1/s1
InChIKey
NCNFDKWULDWJDS-OAHLLOKOSA-N
Cross-matching ID
PubChem CID
6918107
ChEBI ID
CHEMBL2103778
CAS Number
120635-74-7
UNII
2J6DQ1U5B5
DrugBank ID
DB04885
TTD ID
D0Z2MB
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 3A receptor (HTR3A) TTPC4TU 5HT3A_HUMAN Modulator [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 13 Disease of the digestive system
Disease Class ICD-11: DD91 Irritable bowel syndrome
The Studied Tissue Rectal colon tissue
The Studied Disease Irritable bowel syndrome [ICD-11:DD91.0]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 3A receptor (HTR3A) DTT HTR3A 6.60E-01 1.08E-02 0.04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 2297).
2 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3 Cilansetron: a new serotonergic agent for the irritable bowel syndrome with diarrhoea.Expert Opin Investig Drugs.2005 Feb;14(2):185-93.