Information
CA3 (CIL56) CA3 (CIL56) has potent inhibitory effects on YAP1/Tead transcriptional activity and primarily targets YAP1 high and therapy-resistant esophageal adenocarcinoma cells endowed with CSC properties. CA3(CIL56) induces ferroptosis and iron-dependent reactive oxygen species (ROS) .
Targets
YAP/TEAD interaction
In vitro
CA3 strongly inhibits esophageal adenocarcinoma cell growth in vitro. CA3 can effectively suppress tumor cell proliferation, induce apoptosis, reduce tumor sphere formation, and the population of ALDH1+ cells. CA3 specially inhibits Tead/YAP1 transcriptional activity but shows no inhibitory activity on other transcriptional factors-Super-TOP/Wnt, CBF1/Notch, and AP-1 after cotransfection of their respective individual promoter luciferases in 293T cells. CA3 preferentially inhibits CSC properties enriched in radiation-resistant esophageal adenocarcinoma cells.
In vivo
CA3 exerts strong antitumor activity in xenograft model with no apparent toxicity.
Cell Research(from reference)
Cell lines：SKGT-4 and JHESO cells
Concentrations：0.5 and 1 μmol/L
Incubation Time：48 hours
| ALogP | 3.058 |
|---|---|
| hba_count | 5 |
| Rotatable Bond | 4 |
| Pubchem Sid | 504759775 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504759775 |
| Canonical Smiles | C1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)C4=C(C3=NO)C=C(C=C4)S(=O)(=O)N5CCCCC5 |
| IUPAC Name | N-[2,7-bis(piperidin-1-ylsulfonyl)fluoren-9-ylidene]hydroxylamine |
| InChIKey | XYZXEEIUKQGUHB-UHFFFAOYSA-N |
| 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 |
| Isomeric SMILES | C1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)C4=C(C3=NO)C=C(C=C4)S(=O)(=O)N5CCCCC5 |
| Molecular Weight | 489.61 |
| Reaxy-Rn | 20605711 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20605711&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Fluorenes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fluorenes |
| Alternative Parents | Piperidines Organosulfonamides Sulfonyls Ketoximes Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Fluorene - Piperidine - Organosulfonic acid amide - Ketoxime - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organoheterocyclic compound - Azacycle - Organosulfur compound - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. |
| External Descriptors | Not available |
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| Solubility | Solubility (25°C) In vitro DMSO: 97 mg/mL (198.11 mM); Water: Insoluble; Ethanol: Insoluble; |
|---|---|
| DMSO(mg / mL) Max Solubility | 97 |
| DMSO(mM) Max Solubility | 198.1168685 |
| Water(mg / mL) Max Solubility | ＜1 |
| Molecular Weight | 489.600 g/mol |
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 4 |
| Exact Mass | 489.139 Da |
| Monoisotopic Mass | 489.139 Da |
| Topological Polar Surface Area | 124.000 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 870.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
G2226312