General Information of the Compound
Compound ID
CP0639032
Compound Name
5-(2,2-difluoro-6-methylbenzo[d][1,3]dioxol-5-yl)-N-(2,4,6-trifluorobenzyl)pyrazin-2-amine
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Structure
Formula
C19H12F5N3O2
Molecular Weight
409.314
Canonical SMILES
Cc1cc2c(cc1-c1cnc(NCc3c(F)cc(F)cc3F)cn1)OC(F)(F)O2
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InChI
InChI=1S/C19H12F5N3O2/c1-9-2-16-17(29-19(23,24)28-16)5-11(9)15-7-27-18(8-25-15)26-6-12-13(21)3-10(20)4-14(12)22/h2-5,7-8H,6H2,1H3,(H,26,27)
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InChIKey
DBZZSOMQAHKBJT-UHFFFAOYSA-N
Physicochemical Property
logP
4.80292
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
56.27
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 71105457
ChEMBL ID
CHEMBL3728586
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
   TI
   LI
   LO
   TS