Compound 490
Identifiers
- Canonical SMILES:
C[C@H](N1CCC(CC1)N1CCc2c(C1)nc(nc2NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2Cl)c(c1)S(=O)(=O)C(F)(F)F)C(F)(F)F)c1ccccc1-c1ccc(Cl)cc1
- InChi:
InChI=1S/C46H49Cl2F6N7O4S3/c1-29(35-8-4-5-9-36(35)30-12-14-31(47)15-13-30)60-23-19-33(20-24-60)61-25-21-37-40(27-61)56-44(45(49,50)51)57-43(37)58-68(64,65)34-16-17-39(42(26-34)67(62,63)46(52,53)54)55-32(18-22-59(2)3)28-66-41-11-7-6-10-38(41)48/h4-17,26,29,32-33,55H,18-25,27-28H2,1-3H3,(H,56,57,58)/t29-,32+/m0/s1
- InChiKey:
HZLYYRGHNZRNEW-BHDXBOSCSA-N
External links
 168318112 |
External search
|
|
|
|
|
|
Bibliography (1)
| Publication | Name |
|---|---|
| Karen Miller-Moslin, Bakary-Barry Toure, Michael Scott Visser, Naeem Yusuff, Novartis Ag. . Sulfonamides as inhibitors of bcl-2 family proteins for the treatment of cancer None. | 34 |
Pharmacological data
| Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|
| 1 | 0 | 0 | 0 |
Targets
| PPI family | Best activity | Diseases | MMoA |
|---|---|---|---|
| BCL2-Like / BAX | 7.00 | cancer | Inhibition |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 1043.23 g/mol | |||
| HBA | 11 | |||
| HBD | 2 | |||
| HBA + HBD | 13 | |||
| AlogP | 9.30 | |||
| TPSA | 127.84 | |||
| RB | 17 |
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 |
Pharmacological data
| Bibliography | Name | Target | Competition | Assay type | Assay name | Cell line | Activity type | Activity |
|---|---|---|---|---|---|---|---|---|
| WO2011029842 | 34 | BCL2 P10415 |
|
Biochemical assay | Surface Plasmon Resonance | pIC50 (half maximal inhibitory concentration, -log10) | 7.00 |
| Ta | Structure | Name | Drugbank ID |
|---|---|---|---|
| 0.4745 | Navitoclax | DB12340 | |
| 0.4019 | GDC-0349 | DB13072 | |
| 0.3885 | Sulfaisodimidine | DB13283 | |
| 0.3844 | N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE | DB06899 | |
| 0.3693 | Presatovir | DB12165 | |
| 0.3586 | Gemigliptin | DB12412 | |
| 0.3538 | Quinupristin | DB01369 | |
| 0.3534 | Vintafolide | DB05168 | |
| 0.3531 | Bleomycin | DB00290 | |
| 0.3529 | 6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine | DB08099 | |
| 0.3527 | Lenacapavir | DB15673 | |
| 0.3518 | N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE | DB07800 | |
| 0.3489 | PF-232798 | DB14813 | |
| 0.3474 | Tianeptine | DB09289 | |
| 0.3460 | BMS-919373 | DB15047 |