Details of the Drug

General Information of Drug (ID: DML2IXO)

Drug Name
YM-114
Synonyms KAE-393; (R)-5-(2,3-Dihydro-1H-indol-1-ylcarbonyl)-4,5,6,7-tetrahydro-1H-benzimidazole hydrochloride
Indication
Disease Entry ICD 11 Status REF
Nausea MD90 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 303.78
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 1
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 2
Chemical Identifiers
Formula
C16H18ClN3O
IUPAC Name
2,3-dihydroindol-1-yl-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone;hydrochloride
Canonical SMILES
C1CC2=C(C[C@@H]1C(=O)N3CCC4=CC=CC=C43)NC=N2.Cl
InChI
InChI=1S/C16H17N3O.ClH/c20-16(12-5-6-13-14(9-12)18-10-17-13)19-8-7-11-3-1-2-4-15(11)19;/h1-4,10,12H,5-9H2,(H,17,18);1H/t12-;/m1./s1
InChIKey
GZXONPGTMHLBKQ-UTONKHPSSA-N
Cross-matching ID
PubChem CID
132963
CAS Number
153608-99-2
TTD ID
D02WGN

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 Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Nausea
ICD Disease Classification MD90
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 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002741)
2 Effect of serotonin (5-HT)3-receptor antagonists YM060, YM114 (KAE-393), ondansetron and granisetron on 5-HT4 receptors and gastric emptying in rodents. Jpn J Pharmacol. 1995 Nov;69(3):205-14.