General Information of the Compound
Compound ID
CP0500072
Compound Name
1-benzofuran-5-yl-[3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
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Formula
C21H19F2N5O2
Molecular Weight
411.412
Canonical SMILES
CC1CCN(CC1c1cc(nc2ncnn12)C(F)F)C(=O)c1ccc2occc2c1
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InChI
InChI=1S/C21H19F2N5O2/c1-12-4-6-27(20(29)14-2-3-18-13(8-14)5-7-30-18)10-15(12)17-9-16(19(22)23)26-21-24-11-25-28(17)21/h2-3,5,7-9,11-12,15,19H,4,6,10H2,1H3
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InChIKey
LYEXNMDIPNPRIQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.0739
Rotatable Bonds
3
Heavy Atom Count
30
Polar Areas
76.53
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
30

"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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ChEMBL ID
CHEMBL4797113
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: PT01538, 3',5'-cyclic-AMP phosphodiesterase 4D
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT02047, cGMP-dependent 3',5'-cyclic phosphodiesterase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1.1 nM
   TI
   LI
   LO
   TS
Protein ID: PT01798, cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 2240 nM
   TI
   LI
   LO
   TS
Protein ID: PT02504, Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT03254, Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01728, High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS