General Information of the Compound
Compound ID
CP0262000
Compound Name
2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
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Formula
C17H12N4O4
Molecular Weight
336.307
Canonical SMILES
OC(=O)c1cccc2cc(CNC(=O)c3cnn4cccnc34)oc12
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InChI
InChI=1S/C17H12N4O4/c22-16(13-9-20-21-6-2-5-18-15(13)21)19-8-11-7-10-3-1-4-12(17(23)24)14(10)25-11/h1-7,9H,8H2,(H,19,22)(H,23,24)
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InChIKey
BICDHWPHEXMVAT-UHFFFAOYSA-N
Physicochemical Property
logP
2.1037
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
109.73
Hydrogen Bond Donor Count
2
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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ChEMBL ID
CHEMBL5089143
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: PT05006, Stimulator of interferon genes protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000584 RAW-Lucia ISG Mus musculus (Mouse)  1
1
EC50 > 100000 nM
   TI
   LI
   LO
   TS
CL000586 RAW-Lucia ISG-KO-STING Mus musculus (Mouse)  1
1
EC50 > 100000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 14000 nM
2 IC50 = 1100 nM
Protein ID: PT03644, Stimulator of interferon genes protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000585 THP1-Dual KO-STING Homo sapiens (Human)  1
1
EC50 > 100000 nM
   TI
   LI
   LO
   TS
CL000494 THP1-Dual Homo sapiens (Human)  1
1
EC50 > 100000 nM
   TI
   LI
   LO
   TS
CL000348 H69AR Homo sapiens (Human)  1
1
EC50 > 100000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 50000 nM
2 EC50 = 71000 nM
3 IC50 = 14000 nM
4 IC50 = 40000 nM