General Information of the Compound
Compound ID
CP0572499
Compound Name
propan-2-yl 7-[5-chloro-4-(3,5-dimethylpyridin-2-yl)pyridin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate
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Structure
Formula
C22H24ClN5O2
Molecular Weight
425.92
Canonical SMILES
CC(C)OC(=O)c1cn2CCN(Cc2n1)c1cc(c(Cl)cn1)-c1ncc(C)cc1C
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InChI
InChI=1S/C22H24ClN5O2/c1-13(2)30-22(29)18-11-27-5-6-28(12-20(27)26-18)19-8-16(17(23)10-24-19)21-15(4)7-14(3)9-25-21/h7-11,13H,5-6,12H2,1-4H3
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InChIKey
SHAWLEKYMYKBDX-UHFFFAOYSA-N
Physicochemical Property
logP
4.19574
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
73.14
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
30

"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: 90656302
ChEMBL ID
CHEMBL3262646
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 = 380 nM
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