General Information of the Compound
Compound ID
CP0493105
Compound Name
3-(2-(dimethylamino)ethoxy)-4-oxo-2-(4-(quinolin-2-ylmethoxy)phenyl)-4H-chromene-8-carboxylic acid
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Structure
Formula
C30H26N2O6
Molecular Weight
510.546
Canonical SMILES
CN(C)CCOc1c(oc2c(cccc2c1=O)C(O)=O)-c1ccc(OCc2ccc3ccccc3n2)cc1
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InChI
InChI=1S/C30H26N2O6/c1-32(2)16-17-36-29-26(33)23-7-5-8-24(30(34)35)28(23)38-27(29)20-11-14-22(15-12-20)37-18-21-13-10-19-6-3-4-9-25(19)31-21/h3-15H,16-18H2,1-2H3,(H,34,35)
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InChIKey
SSYNNLDXXKJXAP-UHFFFAOYSA-N
Physicochemical Property
logP
5.2258
Rotatable Bonds
9
Heavy Atom Count
38
Polar Areas
102.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
38

"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: 10436360
SID: 15456173
ChEMBL ID
CHEMBL1213781
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: PT01800, Cysteinyl leukotriene receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000100 U-937 Homo sapiens (Human)  1
1
IC50 = 4000 nM
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