Details of the Drug

General Information of Drug (ID: DMF7NXJ)

Drug Name
Imidazopyridazine derivative 8
Synonyms PMID26936077-Compound-46
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): 1 Molecular Weight (mw) 518.6
Topological Polar Surface Area (xlogp) 3.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C27H31FN8O2
IUPAC Name
[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone
Canonical SMILES
CC1=NC(=NN1)C(=O)N2CCN(C(C2)(C)C)C(=O)C3=CN4C(=N3)C(=CC(=N4)C5=CC=C(C=C5)F)C(C)(C)C
InChI
InChI=1S/C27H31FN8O2/c1-16-29-22(32-31-16)25(38)34-11-12-35(27(5,6)15-34)24(37)21-14-36-23(30-21)19(26(2,3)4)13-20(33-36)17-7-9-18(28)10-8-17/h7-10,13-14H,11-12,15H2,1-6H3,(H,29,31,32)
InChIKey
DWEGVIUHJKAMGX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
117978132
TTD ID
D02SJB

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.