General Information of the Compound
Compound ID
CP0379868
Compound Name
N-(2,5-dichlorophenyl)-1-(3,4-dihydro-2H-quinoxaline-1-carbonyl)cyclopropane-1-carboxamide
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Structure
Formula
C19H17Cl2N3O2
Molecular Weight
390.27
Canonical SMILES
Clc1ccc(Cl)c(NC(=O)C2(CC2)C(=O)N2CCNc3ccccc23)c1
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InChI
InChI=1S/C19H17Cl2N3O2/c20-12-5-6-13(21)15(11-12)23-17(25)19(7-8-19)18(26)24-10-9-22-14-3-1-2-4-16(14)24/h1-6,11,22H,7-10H2,(H,23,25)
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InChIKey
PRBFZBLETRVXON-UHFFFAOYSA-N
Physicochemical Property
logP
4.1708
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
61.44
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 118709776
ChEMBL ID
CHEMBL3321849
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 = 178 nM
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