General Information of the Compound
Compound ID
CP0414222
Compound Name
1-(4-methyl-2,3-dihydroquinoxaline-1-carbonyl)-N-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide
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Structure
Formula
C20H18F3N3O2
Molecular Weight
389.377
Canonical SMILES
CN1CCN(C(=O)C2(CC2)C(=O)Nc2cc(F)c(F)cc2F)c2ccccc12
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InChI
InChI=1S/C20H18F3N3O2/c1-25-8-9-26(17-5-3-2-4-16(17)25)19(28)20(6-7-20)18(27)24-15-11-13(22)12(21)10-14(15)23/h2-5,10-11H,6-9H2,1H3,(H,24,27)
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InChIKey
MUDBQOKFCGOYJC-UHFFFAOYSA-N
Physicochemical Property
logP
3.3056
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
52.65
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 118721858
ChEMBL ID
CHEMBL3356914
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 = 122 nM
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