General Information of the Compound
Compound ID
CP0711424
Compound Name
CHEMBL2040553
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Formula
C11H10O5
Molecular Weight
222.196
Canonical SMILES
COc1ccc(C(=O)/C=C(\O)C(=O)O)cc1
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InChI
InChI=1S/C11H10O5/c1-16-8-4-2-7(3-5-8)9(12)6-10(13)11(14)15/h2-6,13H,1H3,(H,14,15)/b10-6-
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InChIKey
ORNVKJLDTIFUFH-POHAHGRESA-N
Physicochemical Property
logP
1.4044
Rotatable Bonds
4
Heavy Atom Count
16
Polar Areas
83.83
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
16

"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
CHEMBL2040553
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: PT01174, Polymerase acidic protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000031 MDCK Canis lupus familiaris (Dog)  1
1
EC50 = 6700 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 1970 nM