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
Logarithm of the Partition Coefficient (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
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

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.