General Information of the Compound
Compound ID
CP0210624
Compound Name
2-Thiomorpholin-4-yl-benzo[h]chromen-4-one
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Synonyms
2-thiomorpholino-4H-benzo[h]chromen-4-one
BDBM50159639
CHEMBL360038
SCHEMBL3537842
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Structure
Formula
C17H15NO2S
Molecular Weight
297.379
Canonical SMILES
O=c1cc(oc2c3ccccc3ccc12)N1CCSCC1
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InChI
InChI=1S/C17H15NO2S/c19-15-11-16(18-7-9-21-10-8-18)20-17-13-4-2-1-3-12(13)5-6-14(15)17/h1-6,11H,7-10H2
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InChIKey
IIWOVJPSKUAWDA-UHFFFAOYSA-N
Physicochemical Property
logP
3.4994
Rotatable Bonds
1
Heavy Atom Count
21
Polar Areas
33.45
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
21

"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: 11174002
SID: 16254084
ChEMBL ID
CHEMBL360038
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 = 1380 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1380 nM
Clinical Information about the Compound
Drug 1 ( 2-thiomorpholino-4H-benzo[h]chromen-4-one )
Drug Name 2-thiomorpholino-4H-benzo[h]chromen-4-one
Target(s)
DNA-dependent protein kinase catalytic (PRKDC)
Inhibitor