General Information of the Compound
Compound ID
CP0389403
Compound Name
7-methyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazin-4-amine
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Structure
Formula
C17H14F3N7
Molecular Weight
373.342
Canonical SMILES
Cc1nc(-c2cnn(C)c2-c2ccc(cc2)C(F)(F)F)c2c(N)ncnn12
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InChI
InChI=1S/C17H14F3N7/c1-9-25-13(15-16(21)22-8-24-27(9)15)12-7-23-26(2)14(12)10-3-5-11(6-4-10)17(18,19)20/h3-8H,1-2H3,(H2,21,22,24)
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InChIKey
FNCRRUPTIYSVPT-UHFFFAOYSA-N
Physicochemical Property
logP
3.10122
Rotatable Bonds
2
Heavy Atom Count
27
Polar Areas
86.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
27

"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: 137645688
ChEMBL ID
CHEMBL4080109
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: 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 = 1.3 nM
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