Details of the Drug

General Information of Drug (ID: DM5X160)

Drug Name
Imidazopyridazine derivative 7
Synonyms PMID26936077-Compound-45
Indication
Disease Entry ICD 11 Status REF
Inflammation 1A00-CA43.1 Patented [1]
Pain MG30-MG3Z Patented [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 473.5
Topological Polar Surface Area (xlogp) 4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C24H26F3N5O2
IUPAC Name
4-[8-tert-butyl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one
Canonical SMILES
CC1(C(=O)NCCN1C(=O)C2=CN3C(=N2)C(=CC(=N3)C4=CC=C(C=C4)C(F)(F)F)C(C)(C)C)C
InChI
InChI=1S/C24H26F3N5O2/c1-22(2,3)16-12-17(14-6-8-15(9-7-14)24(25,26)27)30-32-13-18(29-19(16)32)20(33)31-11-10-28-21(34)23(31,4)5/h6-9,12-13H,10-11H2,1-5H3,(H,28,34)
InChIKey
GVNHDAXNAQFWSN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
117977937
TTD ID
D0N3AF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Proteinase activated receptor 2 (PAR2) TTQR74A PAR2_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Protease activated receptor 2 (PAR2) modulators: a patent review (2010-2015).Expert Opin Ther Pat. 2016;26(4):471-83.