Details of the Drug

General Information of Drug (ID: DM9SXYH)

Drug Name

Imidazopyridazine derivative 5

Synonyms

PMID26936077-Compound-43

Indication

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

503.6

Topological Polar Surface Area (xlogp)

3.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C27H30FN7O2
IUPAC Name: [4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone
Canonical SMILES: CC1(CN(CCN1C(=O)C2=CN3C(=N2)C(=CC(=N3)C4=CC=C(C=C4)F)C(C)(C)C)C(=O)C5=CC=NN5)C
InChI: InChI=1S/C27H30FN7O2/c1-26(2,3)19-14-21(17-6-8-18(28)9-7-17)32-35-15-22(30-23(19)35)25(37)34-13-12-33(16-27(34,4)5)24(36)20-10-11-29-31-20/h6-11,14-15H,12-13,16H2,1-5H3,(H,29,31)
InChIKey: DUTWPNVXOWFNEY-UHFFFAOYSA-N

Cross-matching ID

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]

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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.