General Information of the Compound
Compound ID
CP0639360
Compound Name
6-(2,2-difluoro-6-methylbenzo[d][1,3]dioxol-5-yl)-N-(2,6-difluorobenzyl)pyridin-3-amine
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Structure
Formula
C20H14F4N2O2
Molecular Weight
390.336
Canonical SMILES
Cc1cc2c(cc1-c1ccc(NCc3c(F)cccc3F)cn1)OC(F)(F)O2
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InChI
InChI=1S/C20H14F4N2O2/c1-11-7-18-19(28-20(23,24)27-18)8-13(11)17-6-5-12(9-26-17)25-10-14-15(21)3-2-4-16(14)22/h2-9,25H,10H2,1H3
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InChIKey
LUZPKYMYKKLPPR-UHFFFAOYSA-N
Physicochemical Property
logP
5.26882
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
43.38
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 71086611
ChEMBL ID
CHEMBL3731668
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: PT06374, Calcium release-activated calcium channel protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000278 RBL-2H3 Rattus norvegicus (Rat)  1
1
IC50 < 600 nM
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   LI
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