General Information of the Compound
Compound ID
CP0562124
Compound Name
7-[5-chloro-4-(3,5-dimethylpyridin-2-yl)pyridin-2-yl]-N-pyridin-3-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
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Structure
Formula
C24H22ClN7O
Molecular Weight
459.941
Canonical SMILES
Cc1cnc(c(C)c1)-c1cc(ncc1Cl)N1CCn2cc(nc2C1)C(=O)Nc1cccnc1
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InChI
InChI=1S/C24H22ClN7O/c1-15-8-16(2)23(28-10-15)18-9-21(27-12-19(18)25)32-7-6-31-13-20(30-22(31)14-32)24(33)29-17-4-3-5-26-11-17/h3-5,8-13H,6-7,14H2,1-2H3,(H,29,33)
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InChIKey
BPHYGHBTVBYLRD-UHFFFAOYSA-N
Physicochemical Property
logP
4.27784
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
88.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
33

"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: 90656301
ChEMBL ID
CHEMBL3262645
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 = 200 nM
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