CIL56 (CA3, 2,7-bis(1-piperidinylsulfonyl)-9H-fluoren-9-one, oxime) CAS#: 300802-28-2; ChemWhat Code: 1410830

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product NameCIL56 (CA3, 2,7-bis(1-piperidinylsulfonyl)-9H-fluoren-9-one, oxime)
IUPAC NameN-[2,7-bis(piperidin-1-ylsulfonyl)fluoren-9-ylidene]hydroxylamine
Molecular StructureStructure of CIL56 (CA3, 2,7-bis(1-piperidinylsulfonyl)-9H-fluoren-9-one, oxime) CAS 300802-28-2
CAS Registry Number 300802-28-2
EINECS NumberNo data available
MDL NumberMFCD00323348
Beilstein Registry NumberNo data available
SynonymsCA3
Molecular FormulaC23H27N3O5S2
Molecular Weight489.608
InChIInChI=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 KeyXYZXEEIUKQGUHB-UHFFFAOYSA-N
Canonical SMILESc1cc-2c(cc1S(=O)(=O)N3CCCCC3)C(=NO)c4c2ccc(c4)S(=O)(=O)N5CCCCC5
Patent Information
Patent IDTitlePublication Date
WO2018/118711SMALL MOLECULE FERROPTOSIS INDUCERS2018
 JP5782586Methylfluorene, anthracene, dihydroxyxanthene, dibenzosulfone, and Aminoacridine derivatives, and, their use2015

Physical Data

AppearanceWhite to off-white powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hchloroform-d1400
CIL56 (CA3, 2,7-bis(1-piperidinylsulfonyl)-9H-fluoren-9-one, oxime) CAS#: 300802-28-2 NMRHNMR of CIL56 (CA3, 2,7-bis(1-piperidinylsulfonyl)-9H-fluoren-9-one, oxime) CAS 300802-28-2
Description (Mass Spectrometry)
APCI (atmospheric pressure chemical ionization), spectrum

Route of Synthesis (ROS)

Route of Synthesis (ROS) of CIL56 (CA3, 2,7-bis(1-piperidinylsulfonyl)-9H-fluoren-9-one, oxime) CAS# 300802-28-2
Route of Synthesis (ROS) of CIL56 (CA3, 2,7-bis(1-piperidinylsulfonyl)-9H-fluoren-9-one, oxime) CAS# 300802-28-2
ConditionsYield
With pyridine; hydroxylamine hydrochloride for 36h; Heating;85%

Safety and Hazards

GHS Hazard StatementsNot Classified

Other Data

TransportationUnder the room temperature and away from light
HS CodeNo data available
StorageStore at -20°C for long time.
Shelf Life4 years
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight489.616
logP3.641
HBA6
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)124.11
Rotatable Bond (RotB)4
Matching Veber Rules2
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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