CIL56 (CA3, 2,7-bis(1-piperidinylsulfonyl)-9H-fluoren-9-one, oxime) CAS#: 300802-28-2; ChemWhat Code: 1410830
Identification
| Product Name | CIL56 (CA3, 2,7-bis(1-piperidinylsulfonyl)-9H-fluoren-9-one, oxime) |
| IUPAC Name | N-[2,7-bis(piperidin-1-ylsulfonyl)fluoren-9-ylidene]hydroxylamine |
| Molecular Structure |  |
| CAS Registry Number | 300802-28-2 |
| EINECS Number | No data available |
| MDL Number | MFCD00323348 |
| Beilstein Registry Number | No data available |
| Synonyms | CA3 |
| Molecular Formula | C23H27N3O5S2 |
| Molecular Weight | 489.608 |
| InChI | InChI=1S/C23H27N3O5S2/c27-24-23-21-15-17(32(28,29)25-11-3-1-4-12-25)7-9-19(21)20-10-8-18(16-22(20)23)33(30,31)26-13-5-2-6-14-26/h7-10,15-16,27H,1-6,11-14H2 |
| InChI Key | XYZXEEIUKQGUHB-UHFFFAOYSA-N |
| Canonical SMILES | c1cc-2c(cc1S(=O)(=O)N3CCCCC3)C(=NO)c4c2ccc(c4)S(=O)(=O)N5CCCCC5 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2018/118711 | SMALL MOLECULE FERROPTOSIS INDUCERS | 2018 |
| JP5782586 | Methylfluorene, anthracene, dihydroxyxanthene, dibenzosulfone, and Aminoacridine derivatives, and, their use | 2015 |
Physical Data
| Appearance | White to off-white powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | chloroform-d1 | 400 |
| Description (Mass Spectrometry) |
| APCI (atmospheric pressure chemical ionization), spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With pyridine; hydroxylamine hydrochloride for 36h; Heating; | 85% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
Other Data
| Transportation | Under the room temperature and away from light |
| HS Code | No data available |
| Storage | Store at -20°C for long time. |
| Shelf Life | 4 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 489.616 |
| logP | 3.641 |
| HBA | 6 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 124.11 |
| Rotatable Bond (RotB) | 4 |
| Matching Veber Rules | 2 |
| Use Pattern |
| CIL56 (CA3, 2,7-bis(1-piperidinylsulfonyl)-9H-fluoren-9-one, oxime) CAS#: 300802-28-2 has a potent inhibitory effect on YAP1/Tead transcriptional activity. |
| CIL56 (CA3, 2,7-bis(1-piperidinylsulfonyl)-9H-fluoren-9-one, oxime) CAS#: 300802-28-2 mainly targets refractory esophageal adenocarcinoma cells with high YAP1 expression and cancer stem cell properties. |
| CIL56 (CA3, 2,7-bis(1-piperidinylsulfonyl)-9H-fluoren-9-one, oxime) CAS#: 300802-28-2 CA3(CIL56) induces ferroptosis and iron-dependent reactive oxygen species. |
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