General Information of the Compound
Compound ID
CP0511271
Compound Name
2-(3-Methoxy-phenyl)-6-morpholin-4-yl-pyran-4-one
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Synonyms
2-(3-methoxyphenyl)-6-morpholino-4H-pyran-4-one
2-Morpholino-6-(3-methoxyphenyl)-4H-pyran-4-one
BDBM50132356
CHEMBL106543
SCHEMBL3538409
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Structure
Formula
C16H17NO4
Molecular Weight
287.315
Canonical SMILES
COc1cccc(c1)-c1cc(=O)cc(o1)N1CCOCC1
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InChI
InChI=1S/C16H17NO4/c1-19-14-4-2-3-12(9-14)15-10-13(18)11-16(21-15)17-5-7-20-8-6-17/h2-4,9-11H,5-8H2,1H3
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InChIKey
OLIONIBTYZDPMY-UHFFFAOYSA-N
Physicochemical Property
logP
2.152
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
51.91
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 21106405
ChEMBL ID
CHEMBL106543
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 = 540 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 2-(3-methoxyphenyl)-6-morpholino-4H-pyran-4-one )
Drug Name 2-(3-methoxyphenyl)-6-morpholino-4H-pyran-4-one
Target(s)
DNA-dependent protein kinase catalytic (PRKDC)
Inhibitor