General Information of the Compound
Compound ID
CP0562125
Compound Name
N-[7-[5-chloro-4-(3,5-dimethylpyridin-2-yl)pyridin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]propanamide
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Structure
Formula
C21H23ClN6O
Molecular Weight
410.909
Canonical SMILES
CCC(=O)Nc1cn2CCN(Cc2n1)c1cc(c(Cl)cn1)-c1ncc(C)cc1C
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InChI
InChI=1S/C21H23ClN6O/c1-4-20(29)26-17-11-27-5-6-28(12-19(27)25-17)18-8-15(16(22)10-23-18)21-14(3)7-13(2)9-24-21/h7-11H,4-6,12H2,1-3H3,(H,26,29)
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InChIKey
FQEXCVFLNODSOS-UHFFFAOYSA-N
Physicochemical Property
logP
3.97904
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
75.94
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 90299606
ChEMBL ID
CHEMBL3262653
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 = 890 nM
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