Inflachromene
Basic information
- CAS
908568-01-4- Standard SMILES
CC1(C)Oc2cc(O)ccc2C2C1=CCn1c(=O)n(-c3ccccc3)c(=O)n12- InChIKey
VVOXDJYPDCSQMI-UHFFFAOYSA-N- Molecular formula
- C21H19N3O4
- Average molar mass
- 377.4 g/mol
Names & identifiers
- Preferred name
- Inflachromene
- IUPAC
- 5-hydroxy-9,9-dimethyl-15-phenyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione
- English name
- Inflachromene
- Molecular formula
- C21H19N3O4
- Molecular weight
- 377.39
Names & synonyms
Inflachromene908568-01-410-Hydroxy-7,7-dimethyl-2-phenyl-7,12b-dihydrochromeno[4,3-c][1,2,4]triazolo[1,2-a]pyridazine-1,3(2H,5H)-dione5-hydroxy-9,9-dimethyl-15-phenyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione10-Hydroxy-7,7-dimethyl-2-phenyl-5,12b-dihydro-1H,7H-chromeno[4,3-c][1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione5,12b-dihydro-10-hydroxy-7,7-dimethyl-2-phenyl-1H,7H-[1]benzopyrano[4,3-c][1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dioneICM(ICM)orb1703358CHEMBL1801580SCHEMBL17518099SCHEMBL30106254
Show more names
Inflachromene (ICM)1H,7H-[1]Benzopyrano[4,3-c][1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione, 5,12b-dihydro-10-hydroxy-7,7-dimethyl-2-phenyl-
GLXC-05446EX-A9526ILB56801MFCD30719253AKOS037643571AC-36952AS-16939DA-54313
Database identifiers
- CAS
908568-01-4- ChEMBL
CHEMBL1801580- Nikkaji
- J3.724.226H
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 73.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 714
Physicochemical properties
- Boiling point
- 532.6 · 532.6±60.0 °C(Predicted)
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 30 · DMF:30.0(Max Conc. mg/mL);79.49(Max Conc. mM)DMSO:30.0(Max Conc. mg/mL);79.49(Max Conc. mM)DMSO:PBS (pH 7.2) (1:4):0.2(Max Conc. mg/mL);0.53(Max Conc. mM)Ethanol:2.5(Max Conc. mg/mL);6.62(Max Conc. mM)
- form
- A crystalline solid
- pka
- 9.65 · 9.65±0.40(Predicted)
- color
- White to yellow
Chemistry & industry
Applications
UsesInflachromene is a novel microglial inhibitor, which binds to HMGB1 (High Mobility Group Box 1) and HMGB2 (High mobility Group Box 2) inhibiting microglia-mediated neuroinflammation.
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Compound notes
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