General Information of the Compound
Compound ID
CP0117915
Compound Name
4-[2-(2-methoxyanilino)pyrimidin-4-yl]benzoic acid
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Structure
Formula
C18H15N3O3
Molecular Weight
321.336
Canonical SMILES
COc1ccccc1Nc1nccc(n1)-c1ccc(cc1)C(O)=O
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InChI
InChI=1S/C18H15N3O3/c1-24-16-5-3-2-4-15(16)21-18-19-11-10-14(20-18)12-6-8-13(9-7-12)17(22)23/h2-11H,1H3,(H,22,23)(H,19,20,21)
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InChIKey
RGAZYDIYLXPGEV-UHFFFAOYSA-N
Physicochemical Property
logP
3.594
Rotatable Bonds
5
Heavy Atom Count
24
Polar Areas
84.34
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 145961234
ChEMBL ID
CHEMBL4126300
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: PT06341, Calcium/calmodulin-dependent protein kinase kinase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000875 N39 Mus musculus (Mouse)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS