General Information of the Compound
Compound ID
CP0419200
Compound Name
6-bromo-7-hydroxy-2-oxochromene-3-carboxylic acid
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Structure
Formula
C10H5BrO5
Molecular Weight
285.049
Canonical SMILES
OC(=O)c1cc2cc(Br)c(O)cc2oc1=O
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InChI
InChI=1S/C10H5BrO5/c11-6-2-4-1-5(9(13)14)10(15)16-8(4)3-7(6)12/h1-3,12H,(H,13,14)
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InChIKey
LZARJDZEFFIBBM-UHFFFAOYSA-N
Physicochemical Property
logP
1.9593
Rotatable Bonds
1
Heavy Atom Count
16
Polar Areas
87.74
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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PubChem ID
CID: 13950957
ChEMBL ID
CHEMBL4077503
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)  3
1
EC50 = 4340 nM
   TI
   LI
   LO
   TS
2
IC50 = 130 nM
   TI
   LI
   LO
   TS
3
IC50 = 3760 nM
   TI
   LI
   LO
   TS