Basic information
- CAS
175215-34-6- Standard SMILES
CC(C)c1cc2ncnn2nc1OCC(C)(C)CS(N)(=O)=O- InChIKey
ABSYJOKYMQTMMK-UHFFFAOYSA-N- Molecular formula
- C13H21N5O3S
- Average molar mass
- 327.41 g/mol
- Monoisotopic mass
- 327.13651072
Names & identifiers
- Preferred name
- 4VQ8Rba9EW
- IUPAC
- 2,2-dimethyl-3-[(7-propan-2-yl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)oxy]propane-1-sulfonamide
- English name
- 1-Propanesulfonamide, 2,2-dimethyl-3-[[7-(1-methylethyl)[1,2,4]triazolo[1,5-b]pyridazin-6-yl]oxy]-
- Molecular formula
- C13H21N5O3S
- Molecular weight
- 327.4
Names & synonyms
4VQ8RBA9EWTAK-661TAK 661UNII-4VQ8RBA9EW175215-34-61-Propanesulfonamide, 2,2-dimethyl-3-((7-(1-methylethyl)(1,2,4)triazolo(1,5-b)pyridazin-6-yl)oxy)-2,2-Dimethyl-3-((7-(1-methylethyl)(1,2,4)triazolo(1,5-b)pyridazin-6-yl)oxy)-1-propanesulfonamideorb2695482SCHEMBL1983970T2010691-Propanesulfonamide, 2,2-dimethyl-3-[[7-(1-methylethyl)[1,2,4]triazolo[1,5-b]pyridazin-6-yl]oxy]-
Database identifiers
- CAS
175215-34-6- PubChem CID
- 9840359
- UNII
- 4VQ8RBA9EW
- Nikkaji
- J1.389.330F
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 477
Physicochemical properties
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 10.49 · 10.49±0.60(Predicted)
- FDA UNII
- 4 VQ8RBA9EW · 4VQ8RBA9EW
Chemistry & industry
Applications
UsesTAK-661 is a inhibitor of eosinophil chemotaxis. TAK-661 significantly reduces the bronchoconstriction during the late phase, along with the inhibition of eosinophilia in bronchoalveolar lavage (BAL) and the eosinophil infiltration into the airway wall[1].
Suppliers2 total
苏州美石生物科技有限公司1173954148q · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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