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1233533-04-4

1233533-04-4 Structure

1233533-04-4 Structure
IdentificationBack Directory
[Name]

3,4-Dihydro-9-hydroxy-[1]benzothieno[2,3-f]-1,4-thiazepin-5(2H)-one
[CAS]

1233533-04-4
[Synonyms]

CS-2453
kbNB142-70, >98%
3,4-Dihydro-9-hydroxy-[1]benzothieno[2,3-f]-1,4-thiazepin-5(2H)-one
[1]Benzothieno[2,3-f]-1,4-thiazepin-5(2H)-one, 3,4-dihydro-9-hydroxy-
kb-NB142-70 3,4-Dihydro-9-hydroxy-[1]benzothieno[2,3-f]-1,4-thiazepin-5(2H)-one
4-Hydroxy-8,14-dithia-11-azatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2,4,6-tetraen-10-one
[Molecular Formula]

C11H9NO2S2
[MDL Number]

MFCD18086915
[MOL File]

1233533-04-4.mol
[Molecular Weight]

251.32
Chemical PropertiesBack Directory
[Melting point ]

235-238℃ (decomposition) (water dichloromethane )
[Boiling point ]

601.9±55.0 °C(Predicted)
[density ]

1.495±0.06 g/cm3(Predicted)
[storage temp. ]

2-8°C
[solubility ]

DMSO: soluble10mg/mL, clear
[form ]

powder
[pka]

8.99±0.20(Predicted)
[color ]

white to beige
[InChI]

1S/C11H9NO2S2/c13-6-1-2-8-7(5-6)9-10(16-8)11(14)12-3-4-15-9/h1-2,5,13H,3-4H2,(H,12,14)
[InChIKey]

DHUAGGSHTKPOHU-UHFFFAOYSA-N
[SMILES]

Oc1ccc2sc3C(=O)NCCSc3c2c1
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P261-P280-P305+P351+P338-P304+P340-P405-P501
[WGK Germany ]

3
[Storage Class]

11 - Combustible Solids
Hazard InformationBack Directory
[Uses]

kb NB 142-70 is a potent & selective protein kinase D inhibitor.
[Biological Activity]

kb-NB142-70 is a derivative of the PKD1 inhibitor CID755673with approximately 6-fold greater potency (IC50 for inhibition of PKD1 = 28.3 nM vs. 182 nM for CID755673). kb-NB142-70 dose dependently inhibits proliferation of PC3 prostate cancer celland blocks migration of the prostate cancer lines PC3 and DU145.
[IC 50]

PKD1: 28.3 nM (IC50); PKD3: 53.2 nM (IC50); PKD2: 58.7 nM (IC50)
[storage]

Store at RT
Spectrum DetailBack Directory
[Spectrum Detail]

3,4-Dihydro-9-hydroxy-[1]benzothieno[2,3-f]-1,4-thiazepin-5(2H)-one(1233533-04-4)MS
3,4-Dihydro-9-hydroxy-[1]benzothieno[2,3-f]-1,4-thiazepin-5(2H)-one(1233533-04-4)1HNMR
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