General Information of the Compound
Compound ID
CP0507064
Compound Name
3-(3-Carboxybenzyl)-1-[(6-ethylbenzo[d][1,3]dioxol-5-yl)methyl]-6-hydroxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid
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Structure
Formula
C28H23NO8
Molecular Weight
501.491
Canonical SMILES
CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)C(O)=O)c(=O)c2cc(O)ccc12
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InChI
InChI=1S/C28H23NO8/c1-2-16-10-23-24(37-14-36-23)11-18(16)13-29-22-7-6-19(30)12-20(22)26(31)21(25(29)28(34)35)9-15-4-3-5-17(8-15)27(32)33/h3-8,10-12,30H,2,9,13-14H2,1H3,(H,32,33)(H,34,35)
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InChIKey
FFJSPULNDJGPKT-UHFFFAOYSA-N
Physicochemical Property
logP
4.0337
Rotatable Bonds
7
Heavy Atom Count
37
Polar Areas
135.29
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
37

"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: 24997097
SID: 56339194
ChEMBL ID
CHEMBL1272137
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: PT01783, Endothelin receptor type B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 15602.3 nM
   TI
   LI
   LO
   TS
Protein ID: PT01372, Endothelin-1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 37.01 nM
   TI
   LI
   LO
   TS
CL000057 Vero Chlorocebus sabaeus (Green monkey)  1
1
IC50 = 38.9 nM
   TI
   LI
   LO
   TS