Details of the Drug

General Information of Drug (ID: DM9REBL)

Drug Name
DDP-225
Synonyms AA-10021; AA-10025; AA-10026; 4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylthieno[2,3-d]pyrimidine hydrate hydrochloride
Indication
Disease Entry ICD 11 Status REF
Irritable bowel syndrome DD91.0 Phase 2 [1]
Chronic functional vomiting DD90.4 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 382.9
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 2
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 7
Chemical Identifiers
Formula
C17H20ClFN4OS
IUPAC Name
4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylthieno[2,3-d]pyrimidine;hydrate;hydrochloride
Canonical SMILES
CC1=CC2=C(N=C(N=C2S1)N3CCNCC3)C4=CC=CC=C4F.O.Cl
InChI
InChI=1S/C17H17FN4S.ClH.H2O/c1-11-10-13-15(12-4-2-3-5-14(12)18)20-17(21-16(13)23-11)22-8-6-19-7-9-22;;/h2-5,10,19H,6-9H2,1H3;1H;1H2
InChIKey
SAURKKOJWIFYSR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6918194
CAS Number
476148-82-0
DrugBank ID
DB05642
TTD ID
D04EFK
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD 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 Emerging drugs for irritable bowel syndrome. Expert Opin Emerg Drugs. 2006 May;11(2):293-313.
2 Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.