General Information of the Compound
Compound ID
CP0139294
Compound Name
1-(2-chlorophenyl)-6,8-dimethoxy-3-methylimidazo[5,1-c][1,2,4]benzotriazine
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Structure
Formula
C18H15ClN4O2
Molecular Weight
354.797
Canonical SMILES
COc1cc(OC)c2nnc3c(C)nc(-c4ccccc4Cl)n3c2c1
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InChI
InChI=1S/C18H15ClN4O2/c1-10-17-22-21-16-14(8-11(24-2)9-15(16)25-3)23(17)18(20-10)12-6-4-5-7-13(12)19/h4-9H,1-3H3
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InChIKey
ZXGQTWGCVTUQHJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.92352
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
61.54
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
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: 60150358
ChEMBL ID
CHEMBL2069321
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 = 0.28 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.28 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 = 30.3 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 30.3 nM