General Information of the Compound
Compound ID
CP0526759
Compound Name
4-[(4-cyclopropyl-5-methylpyrimidin-2-yl)amino]-N-(2,6-dimethylphenyl)benzamide
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Structure
Formula
C23H24N4O
Molecular Weight
372.472
Canonical SMILES
Cc1cccc(C)c1NC(=O)c1ccc(Nc2ncc(C)c(n2)C2CC2)cc1
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InChI
InChI=1S/C23H24N4O/c1-14-5-4-6-15(2)20(14)26-22(28)18-9-11-19(12-10-18)25-23-24-13-16(3)21(27-23)17-7-8-17/h4-6,9-13,17H,7-8H2,1-3H3,(H,26,28)(H,24,25,27)
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InChIKey
GXQPSIZLNSOJMZ-UHFFFAOYSA-N
Physicochemical Property
logP
5.27516
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
66.91
Hydrogen Bond Donor Count
2
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: 72724709
ChEMBL ID
CHEMBL3091560
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: PT02715, Sonic hedgehog protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
IC50 = 32.8 nM
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