General Information of the Compound
Compound ID
CP0577561
Compound Name
6-bromo-2-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridine
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Structure
Formula
C12H7BrFN3
Molecular Weight
292.111
Canonical SMILES
Fc1ccc(cc1)-c1nc2ccc(Br)cn2n1
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InChI
InChI=1S/C12H7BrFN3/c13-9-3-6-11-15-12(16-17(11)7-9)8-1-4-10(14)5-2-8/h1-7H
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InChIKey
MIBOVHXUHZRLSK-UHFFFAOYSA-N
Physicochemical Property
logP
3.2979
Rotatable Bonds
1
Heavy Atom Count
17
Polar Areas
30.19
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
17

"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: 71743982
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: PT02265, Aryl hydrocarbon receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000704 HepG2-Lucia AhR Homo sapiens (Human)  1
1
EC50 = 1185 nM
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