Details of the Drug

General Information of Drug (ID: DM3A0TE)

Drug Name
GRI977143
Synonyms GRI-977143
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) 375.4
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H17NO3S
IUPAC Name
2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]benzaldehyde
Canonical SMILES
C1=CC=C(C(=C1)C=O)SCCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O
InChI
InChI=1S/C22H17NO3S/c24-14-16-6-1-2-11-19(16)27-13-5-12-23-21(25)17-9-3-7-15-8-4-10-18(20(15)17)22(23)26/h1-4,6-11,14H,5,12-13H2
InChIKey
IYUOFUODBWFCBK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
73755227
TTD ID
D0G8FF
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
Lysophosphatidic acid receptor 2 (LPAR2) TTB7Y8I LPAR2_HUMAN Agonist [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: 6580).
2 Virtual screening for LPA2-specific agonists identifies a nonlipid compound with antiapoptotic actions. Mol Pharmacol. 2012 Dec;82(6):1162-73.