General Information of the Compound
Compound ID
CP0357335
Compound Name
N-[[5-chloro-7-(2H-tetrazol-5-yl)-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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Structure
Formula
C17H11ClN8O2
Molecular Weight
394.782
Canonical SMILES
Clc1cc(-c2nn[nH]n2)c2oc(CNC(=O)c3cnn4cccnc34)cc2c1
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InChI
InChI=1S/C17H11ClN8O2/c18-10-4-9-5-11(28-14(9)12(6-10)15-22-24-25-23-15)7-20-17(27)13-8-21-26-3-1-2-19-16(13)26/h1-6,8H,7H2,(H,20,27)(H,22,23,24,25)
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InChIKey
SMBDYXWMASWWCH-UHFFFAOYSA-N
Physicochemical Property
logP
2.239
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
126.89
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
28

"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: 164866489
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: PT03644, Stimulator of interferon genes protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000348 H69AR Homo sapiens (Human)  1
1
EC50 = 96000 nM
   TI
   LI
   LO
   TS
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
Biochemical Assays
1 EC50 = 5900 nM
2 EC50 = 38000 nM
3 IC50 = 1700 nM
4 IC50 = 15000 nM
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 = 9100 nM
2 IC50 = 370 nM