General Information of the Compound
Compound ID
CP0301299
Compound Name
8-fluoro-1-(3-fluoro-2-methylphenyl)-6-methoxy-3-methylimidazo[5,1-c][1,2,4]benzotriazine
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Structure
Formula
C18H14F2N4O
Molecular Weight
340.333
Canonical SMILES
COc1cc(F)cc2c1nnc1c(C)nc(-c3cccc(F)c3C)n21
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InChI
InChI=1S/C18H14F2N4O/c1-9-12(5-4-6-13(9)20)18-21-10(2)17-23-22-16-14(24(17)18)7-11(19)8-15(16)25-3/h4-8H,1-3H3
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InChIKey
NZCMIAMNCOZWCF-UHFFFAOYSA-N
Physicochemical Property
logP
3.84814
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
52.31
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 68596639
SID: 163469078
ChEMBL ID
CHEMBL2070659
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: PT01875, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 3.55 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3.55 nM
Protein ID: PT02047, cGMP-dependent 3',5'-cyclic phosphodiesterase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1150 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1150 nM