General Information of the Compound
Compound ID
CP0578103
Compound Name
N-[5-(5-aminopyridin-2-yl)-2,4-dimethylphenyl]-4-(pyridin-2-ylmethoxy)benzamide
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Structure
Formula
C26H24N4O2
Molecular Weight
424.504
Canonical SMILES
Cc1cc(C)c(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ccc(N)cn1
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InChI
InChI=1S/C26H24N4O2/c1-17-13-18(2)25(14-23(17)24-11-8-20(27)15-29-24)30-26(31)19-6-9-22(10-7-19)32-16-21-5-3-4-12-28-21/h3-15H,16,27H2,1-2H3,(H,30,31)
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InChIKey
WSFFMTWYIVNIGW-UHFFFAOYSA-N
Physicochemical Property
logP
5.17394
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
90.13
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 156019009
ChEMBL ID
CHEMBL4643226
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: PT02397, Protein smoothened
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000387 C3H/10T1/2 clone 8 Mus musculus (Mouse)  1
1
EC50 = 1 nM
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