General Information of the Compound
Compound ID
CP0378849
Compound Name
8-[(4-bromobenzoyl)amino]-4-oxochromene-2-carboxylic acid
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Structure
Formula
C17H10BrNO5
Molecular Weight
388.173
Canonical SMILES
OC(=O)c1cc(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2o1
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InChI
InChI=1S/C17H10BrNO5/c18-10-6-4-9(5-7-10)16(21)19-12-3-1-2-11-13(20)8-14(17(22)23)24-15(11)12/h1-8H,(H,19,21)(H,22,23)
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InChIKey
LWTBPAAWGPZGIF-UHFFFAOYSA-N
Physicochemical Property
logP
3.506
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
96.61
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 71733647
ChEMBL ID
CHEMBL2392158
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  3
1
EC50 = 678 nM
   TI
   LI
   LO
   TS
2
EC50 = 804 nM
   TI
   LI
   LO
   TS
3
Ki = 233 nM
   TI
   LI
   LO
   TS