General Information of the Compound
Compound ID
CP0433864
Compound Name
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[4-(1H-indol-4-yloxy)pyridin-3-yl]methanone
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Structure
Formula
C25H22N4O2
Molecular Weight
410.477
Canonical SMILES
O=C(N1CCN(C2CC2)c2ccccc12)c1cnccc1Oc1cccc2[nH]ccc12
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InChI
InChI=1S/C25H22N4O2/c30-25(29-15-14-28(17-8-9-17)21-5-1-2-6-22(21)29)19-16-26-12-11-24(19)31-23-7-3-4-20-18(23)10-13-27-20/h1-7,10-13,16-17,27H,8-9,14-15H2
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InChIKey
HHDLXTVOLZUNEX-UHFFFAOYSA-N
Physicochemical Property
logP
4.9844
Rotatable Bonds
4
Heavy Atom Count
31
Polar Areas
61.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 71626558
ChEMBL ID
CHEMBL3290709
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 = 148 nM
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