General Information of the Compound
Compound ID
CP0572971
Compound Name
propyl 5-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyridin-4-yl]oxy-1-benzofuran-3-carboxylate
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Formula
C29H27N3O5
Molecular Weight
497.551
Canonical SMILES
CCCOC(=O)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc34)cc12
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InChI
InChI=1S/C29H27N3O5/c1-2-15-35-29(34)23-18-36-26-10-9-20(16-21(23)26)37-27-11-12-30-17-22(27)28(33)32-14-13-31(19-7-8-19)24-5-3-4-6-25(24)32/h3-6,9-12,16-19H,2,7-8,13-15H2,1H3
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InChIKey
FIGCAHBOQZJJFZ-UHFFFAOYSA-N
Physicochemical Property
logP
5.8161
Rotatable Bonds
7
Heavy Atom Count
37
Polar Areas
85.11
Hydrogen Bond Donor Count
0
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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ChEMBL ID
CHEMBL4776876
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: PT02509, G-protein coupled bile acid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 2.1 nM
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Protein ID: PT04975, G-protein coupled bile acid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 115 nM
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