Details of the Drug

General Information of Drug (ID: DMXVOP3)

Drug Name
Imidazopyridazine derivative 3
Synonyms PMID26936077-Compound-41
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) 480.9
Topological Polar Surface Area (xlogp) 4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C22H20ClF3N4O3
IUPAC Name
ethyl 1-[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-4-carboxylate
Canonical SMILES
CCOC(=O)C1CCN(CC1)C(=O)C2=NN3C(=CC(=NC3=C2)C4=CC=C(C=C4)Cl)C(F)(F)F
InChI
InChI=1S/C22H20ClF3N4O3/c1-2-33-21(32)14-7-9-29(10-8-14)20(31)17-12-19-27-16(13-3-5-15(23)6-4-13)11-18(22(24,25)26)30(19)28-17/h3-6,11-12,14H,2,7-10H2,1H3
InChIKey
GQAPMAOCKZPCGZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16000598
TTD ID
D0UD6X

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.