General Information of the Compound
Compound ID
CP0412779
Compound Name
7-[5-chloro-4-(3,5-dimethylpyridin-2-yl)pyridin-2-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
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Structure
Formula
C20H21ClN6O
Molecular Weight
396.882
Canonical SMILES
CNC(=O)c1cn2CCN(Cc2n1)c1cc(c(Cl)cn1)-c1ncc(C)cc1C
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InChI
InChI=1S/C20H21ClN6O/c1-12-6-13(2)19(24-8-12)14-7-17(23-9-15(14)21)27-5-4-26-10-16(20(28)22-3)25-18(26)11-27/h6-10H,4-5,11H2,1-3H3,(H,22,28)
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InChIKey
HFZBTEKWFVRYDZ-UHFFFAOYSA-N
Physicochemical Property
logP
2.99014
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
75.94
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 90656290
ChEMBL ID
CHEMBL3262629
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: PT04361, Protein smoothened
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
IC50 = 2700 nM
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