General Information of the Compound
Compound ID
CP0263166
Compound Name
8-Phenyl-2-thiomorpholin-4-yl-chromen-4-one
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Synonyms
8-Phenyl-2-thiomorpholin-4-yl-chromen-4-one
8-phenyl-2-thiomorpholin-4-yl-chromen-4-one
CHEMBL175944
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Structure
Formula
C19H17NO2S
Molecular Weight
323.417
Canonical SMILES
O=c1cc(oc2c(cccc12)-c1ccccc1)N1CCSCC1
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InChI
InChI=1S/C19H17NO2S/c21-17-13-18(20-9-11-23-12-10-20)22-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
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InChIKey
BJZCLUNKKGYDPF-UHFFFAOYSA-N
Physicochemical Property
logP
4.0132
Rotatable Bonds
2
Heavy Atom Count
23
Polar Areas
33.45
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
23

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 11324758
SID: 16414686
ChEMBL ID
CHEMBL175944
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00955, DNA-dependent protein kinase catalytic subunit
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 1610 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 8-Phenyl-2-thiomorpholin-4-yl-chromen-4-one )
Drug Name 8-Phenyl-2-thiomorpholin-4-yl-chromen-4-one
Target(s)
DNA-dependent protein kinase catalytic (PRKDC)
Inhibitor