Details of the Drug

General Information of Drug (ID: DM68JNY)

Drug Name
PI1
Synonyms CHEMBL1801361; GTPL5814; SCHEMBL2383164; BDBM50348617
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 423.9
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C24H26ClN3O2
IUPAC Name
3-[5-(4-chlorophenyl)-6-methoxyimidazo[1,2-b]isoindol-5-yl]-N,N-diethylpropanamide
Canonical SMILES
CCN(CC)C(=O)CCC1(C2=C(C=CC=C2OC)C3=NC=CN31)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H26ClN3O2/c1-4-27(5-2)21(29)13-14-24(17-9-11-18(25)12-10-17)22-19(7-6-8-20(22)30-3)23-26-15-16-28(23)24/h6-12,15-16H,4-5,13-14H2,1-3H3
InChIKey
YBTRRYYNHWVJLG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46203026
ChEBI ID
CHEMBL1801361
TTD ID
D09RIC
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neuropeptide S receptor (NPSR) TTV1C0Z NPSR1_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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: 5814).
2 Tricyclic imidazole antagonists of the Neuropeptide S Receptor. Bioorg Med Chem Lett. 2010 Aug 1;20(15):4704-8.