General Information of the Compound
Compound ID
CP0129275
Compound Name
6-[2-[2-(trifluoromethyl)phenyl]ethyl]-1,2-dihydropyridazine-3,4-dione
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Structure
Formula
C13H11F3N2O2
Molecular Weight
284.237
Canonical SMILES
Oc1cc(CCc2ccccc2C(F)(F)F)n[nH]c1=O
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InChI
InChI=1S/C13H11F3N2O2/c14-13(15,16)10-4-2-1-3-8(10)5-6-9-7-11(19)12(20)18-17-9/h1-4,7H,5-6H2,(H,17,19)(H,18,20)
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InChIKey
KRZDWEDLOFEVQC-UHFFFAOYSA-N
Physicochemical Property
logP
2.2795
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
65.98
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
20

"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: 71270376
SID: 163491772
ChEMBL ID
CHEMBL2338796
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
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 7.1 nM
   TI
   LI
   LO
   TS
Protein ID: PT02547, D-amino-acid oxidase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 14 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 8.4 nM
2 IC50 = 45 nM
Protein ID: PT03113, D-amino-acid oxidase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 41 nM
   TI
   LI
   LO
   TS