General Information of the Compound
Compound ID
CP0475347
Compound Name
6,8-dibromo-7-methoxy-2-oxochromene-3-carboxylic acid
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Structure
Formula
C11H6Br2O5
Molecular Weight
377.972
Canonical SMILES
COc1c(Br)cc2cc(C(O)=O)c(=O)oc2c1Br
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InChI
InChI=1S/C11H6Br2O5/c1-17-9-6(12)3-4-2-5(10(14)15)11(16)18-8(4)7(9)13/h2-3H,1H3,(H,14,15)
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InChIKey
ZOKHPBNWSIXUEO-UHFFFAOYSA-N
Physicochemical Property
logP
3.0248
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
76.74
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
18

"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: 137658472
ChEMBL ID
CHEMBL4105535
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: PT03308, G-protein coupled receptor 35
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000007 HT-29 Homo sapiens (Human)  1
1
IC50 = 750 nM
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