General Information of the Compound
Compound ID
CP0570422
Compound Name
5-[(3R)-7-fluoro-2,3-dihydro-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione
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Formula
C12H9FN2O3S
Molecular Weight
280.28
Canonical SMILES
Fc1ccc2S[C@@H](COc2c1)c1c[nH]c(=O)c(=O)[nH]1
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InChI
InChI=1S/C12H9FN2O3S/c13-6-1-2-9-8(3-6)18-5-10(19-9)7-4-14-11(16)12(17)15-7/h1-4,10H,5H2,(H,14,16)(H,15,17)/t10-/m0/s1
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InChIKey
OTKFYQJEXKHMQT-JTQLQIEISA-N
Physicochemical Property
logP
1.4281
Rotatable Bonds
1
Heavy Atom Count
19
Polar Areas
74.95
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
19

"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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ChEMBL ID
CHEMBL5202977
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: PT06971, D-amino-acid oxidase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 = 540 nM
   TI
   LI
   LO
   TS
Protein ID: PT02547, D-amino-acid oxidase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 = 560 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 94 nM