General Information of the Compound
Compound ID
CP0473874
Compound Name
[7-[5-chloro-4-(3,5-dimethylpyridin-2-yl)pyridin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]-morpholin-4-ylmethanone
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Structure
Formula
C23H25ClN6O2
Molecular Weight
452.946
Canonical SMILES
Cc1cnc(c(C)c1)-c1cc(ncc1Cl)N1CCn2cc(nc2C1)C(=O)N1CCOCC1
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InChI
InChI=1S/C23H25ClN6O2/c1-15-9-16(2)22(26-11-15)17-10-20(25-12-18(17)24)30-4-3-29-13-19(27-21(29)14-30)23(31)28-5-7-32-8-6-28/h9-13H,3-8,14H2,1-2H3
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InChIKey
OCCVBKOCPRWKIU-UHFFFAOYSA-N
Physicochemical Property
logP
3.10294
Rotatable Bonds
3
Heavy Atom Count
32
Polar Areas
76.38
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
32

"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: 90656293
ChEMBL ID
CHEMBL3262633
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 = 790 nM
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