Compound 917
Identifiers
- Canonical SMILES:
Cn1ncc2c1nc(-c1cccc(c1)C(F)(F)F)c1c2[nH]n(-c2ccc(C(O)=O)c(Cl)c2)c1=O
- InChi:
InChI=1S/C22H13ClF3N5O3/c1-30-19-14(9-27-30)18-16(17(28-19)10-3-2-4-11(7-10)22(24,25)26)20(32)31(29-18)12-5-6-13(21(33)34)15(23)8-12/h2-9,29H,1H3,(H,33,34)
- InChiKey:
RACFPSGQEVIPDO-UHFFFAOYSA-N
External links
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External search
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Bibliography (1)
Pharmacological data
Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|
1 | 0 | 0 | 0 |
Targets
PPI family | Best activity | Diseases | MMoA |
---|---|---|---|
CD80 / CD28 | 7.80 | cancer | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 487.07 g/mol | |||
HBA | 8 | |||
HBD | 2 | |||
HBA + HBD | 10 | |||
AlogP | 4.96 | |||
TPSA | 100.35 | |||
RB | 4 |
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources | Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|---|
1 | 1 | 0 | 0 | 0 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.4806 | 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE | DB07218 | |
0.4784 | ATX-914 | DB12673 | |
0.4677 | Riociguat | DB08931 | |
0.4612 | Decoglurant | DB11923 | |
0.4531 | Vericiguat | DB15456 | |
0.4491 | Risdiplam | DB15305 | |
0.4460 | MK-0249 | DB11910 | |
0.4444 | N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide | DB08349 | |
0.4435 | 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine | DB08531 | |
0.4422 | Dilmapimod | DB12140 | |
0.4403 | Tepotinib | DB15133 | |
0.4375 | Ravoxertinib | DB15281 | |
0.4370 | MK-6186 | DB12999 | |
0.4342 | 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine | DB08534 | |
0.4330 | Telmisartan | DB00966 |