Compound 975
Identifiers
- Canonical SMILES:
COC(=O)c1cc(ccc1Cl)-n1[nH]c2c3cnn(C)c3nc(-c3cccc(c3)C(F)(F)F)c2c1=O
- InChi:
InChI=1S/C23H15ClF3N5O3/c1-31-20-15(10-28-31)19-17(18(29-20)11-4-3-5-12(8-11)23(25,26)27)21(33)32(30-19)13-6-7-16(24)14(9-13)22(34)35-2/h3-10,30H,1-2H3
- InChiKey:
SEMVYIWHEFVUCL-UHFFFAOYSA-N
External links
168317928 |
External search
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 | 6.92 | cancer | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 501.08 g/mol | |||
HBA | 8 | |||
HBD | 1 | |||
HBA + HBD | 9 | |||
AlogP | 5.60 | |||
TPSA | 89.35 | |||
RB | 5 |
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 |
---|---|---|---|
0.4552 | Riociguat | DB08931 | |
0.4527 | ATX-914 | DB12673 | |
0.4516 | 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE | DB07218 | |
0.4490 | Butafenacil | DB15261 | |
0.4481 | Decoglurant | DB11923 | |
0.4458 | Tepotinib | DB15133 | |
0.4432 | Risdiplam | DB15305 | |
0.4415 | Vericiguat | DB15456 | |
0.4275 | 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 | |
0.4228 | Merestinib | DB12381 | |
0.4206 | MK-0249 | DB11910 | |
0.4191 | GSK-2636771 | DB11795 | |
0.4170 | (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol | DB06983 | |
0.4161 | MK-1775 | DB11740 | |
0.4154 | 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE | DB07606 |