General Information of the Compound
Compound ID
CP0532041
Compound Name
ethyl 6-chloro-5-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyridin-4-yl]oxy-3-methyl-1-benzofuran-2-carboxylate
    Show/Hide
Structure
Formula
C29H26ClN3O5
Molecular Weight
531.996
Canonical SMILES
CCOC(=O)c1oc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc34)cc2c1C
    Show/Hide
InChI
InChI=1S/C29H26ClN3O5/c1-3-36-29(35)27-17(2)19-14-26(21(30)15-25(19)38-27)37-24-10-11-31-16-20(24)28(34)33-13-12-32(18-8-9-18)22-6-4-5-7-23(22)33/h4-7,10-11,14-16,18H,3,8-9,12-13H2,1-2H3
    Show/Hide
InChIKey
QMYRFJVIMVNOLH-UHFFFAOYSA-N
Physicochemical Property
logP
6.38782
Rotatable Bonds
6
Heavy Atom Count
38
Polar Areas
85.11
Hydrogen Bond Donor Count
0
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 90644459
ChEMBL ID
CHEMBL3290719
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 = 38 nM
   TI
   LI
   LO
   TS