Basic information
- CAS
486449-65-4- Standard SMILES
O=C(O)c1ccc(-n2[nH]c3c(cnc4c(F)cccc43)c2=O)cc1- InChIKey
NLGJRBLPUVEYKC-UHFFFAOYSA-N- Molecular formula
- C17H10FN3O3
- Average molar mass
- 323.28 g/mol
- Monoisotopic mass
- 323.07061935
Names & identifiers
- Preferred name
- benzoic acid, 4-(6-fluoro-3,5-dihydro-3-oxo-2H-pyrazolo[4,3-c]quinolin-2-yl)-
- IUPAC
- 4-(6-fluoro-3-oxo-1H-pyrazolo[4,3-c]quinolin-2-yl)benzoic acid
- English name
- CD80-IN-3
- Molecular formula
- C17H10FN3O3
- Molecular weight
- 323.28
Names & synonyms
CD80-IN-3486449-65-44-(6-Fluoro-3-oxo-3,5-dihydro-2H-pyrazolo[4,3-c]quinolin-2-yl)benzoic acidbenzoic acid, 4-(6-fluoro-3,5-dihydro-3-oxo-2H-pyrazolo[4,3-c]quinolin-2-yl)-CS-00205534-(6-fluoro-3-oxo-3,5-dihydro-pyrazolo[4,3-c]quinolin-2-yl)-benzoic acid4-(6-Fluoro-3-oxo-3,5-dihydro-pyrazolo[4,3-c]quinolin-2-yl]-benzoic acidorb1309856orb1940809SCHEMBL5142824DTXSID103492704-(6-fluoro-3-oxo-1H-pyrazolo[4,3-c]quinolin-2-yl)benzoic acid
Show more names
CD80-IN-3, 10 mM in DMSOinhibit,CD28,CD80IN3,cell,autoimmune,CD-80-IN-3,arthritis,CD80,inflammatory,CD80 IN 3,Inhibitor,rheumatoid
AKOS040732752DA-62141MS-24793HY-100891G17387Benzoic acid, 4-(6-fluoro-3,5-dihydro-3-oxo4-(6-Fluoro-3-oxo-3,5-dihydropyrazolo[4,3-c]quinolin-2-yl)benzoic acid4-(6-Fluoro-3-oxo-1,3-dihydro-2H-pyrazolo[4,3-c]quinolin-2-yl)benzoic acid
Database identifiers
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 82.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 523
Physicochemical properties
- Boiling point
- 505.6 · 505.6±60.0 °C(Predicted)
- Density
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- pka
- 4.18 · 4.18±0.10(Predicted)
- form
- Solid
- color
- Light brown to yellow
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesCD80-IN-3, a potent CD80 inhibitor, inhibits CD80/CD28 interaction with an EC50 of 630 nM and a Kd of 125 nM.
Suppliers16 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Aladdin Scientific[email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
开封明仁药业有限公司0371-65741762 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
天津凯利奇生物科技有限公司15076683720 · [email protected]
上海林栎生物科技有限公司13761635123 · [email protected]
上海宏叶生物科技有限公司400-9205774 400-920-5774 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
ChemeGen 中国18818260767 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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