General Information of the Compound
Compound ID
CP0568372
Compound Name
6-(2,2-difluoroethoxy)-4-[4-(difluoromethoxy)phenyl]-2-(2-methylindazol-5-yl)pyrido[3,2-c]pyridazin-3-one
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Structure
Formula
C24H17F4N5O3
Molecular Weight
499.424
Canonical SMILES
Cn1cc2cc(ccc2n1)-n1nc2ccc(OCC(F)F)nc2c(-c2ccc(OC(F)F)cc2)c1=O
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InChI
InChI=1S/C24H17F4N5O3/c1-32-11-14-10-15(4-7-17(14)30-32)33-23(34)21(13-2-5-16(6-3-13)36-24(27)28)22-18(31-33)8-9-20(29-22)35-12-19(25)26/h2-11,19,24H,12H2,1H3
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InChIKey
INTOGIZNZMXCPU-UHFFFAOYSA-N
Physicochemical Property
logP
4.5797
Rotatable Bonds
7
Heavy Atom Count
36
Polar Areas
84.06
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
36

"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: 153629656
ChEMBL ID
CHEMBL4754086
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: PT03001, S-adenosylmethionine synthase isoform type-2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 < 100 nM
   TI
   LI
   LO
   TS
CL000067 HCT 116 Homo sapiens (Human)  1
1
IC50 < 100 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
IC50 < 100 nM
   TI
   LI
   LO
   TS