General Information of the Compound
Compound ID
CP0967650
Compound Name
N-(3-fluoro-2-methylbenzyl)-5-(2-methyl-4-(trifluoromethyl)-1H-imidazol-1-yl)pyridin-2-amine
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Structure
Formula
C18H16F4N4
Molecular Weight
364.346
Canonical SMILES
Cc1c(F)cccc1CNc1ccc(-n2cc(C(F)(F)F)nc2C)cn1
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InChI
InChI=1S/C18H16F4N4/c1-11-13(4-3-5-15(11)19)8-23-17-7-6-14(9-24-17)26-10-16(18(20,21)22)25-12(26)2/h3-7,9-10H,8H2,1-2H3,(H,23,24)
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InChIKey
ZNTPEIMLMUBAKR-UHFFFAOYSA-N
Physicochemical Property
logP
4.65414
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
42.74
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 71086610
ChEMBL ID
CHEMBL3732485
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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