General Information of the Compound
Compound ID
CP0562122
Compound Name
7-[5-chloro-4-(3,5-dimethylpyridin-2-yl)pyridin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid
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Structure
Formula
C19H18ClN5O2
Molecular Weight
383.839
Canonical SMILES
Cc1cnc(c(C)c1)-c1cc(ncc1Cl)N1CCn2cc(nc2C1)C(O)=O
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InChI
InChI=1S/C19H18ClN5O2/c1-11-5-12(2)18(22-7-11)13-6-16(21-8-14(13)20)25-4-3-24-9-15(19(26)27)23-17(24)10-25/h5-9H,3-4,10H2,1-2H3,(H,26,27)
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InChIKey
UBAMJGOJLMKNRJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.32874
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
84.14
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 90286388
ChEMBL ID
CHEMBL3262628
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 > 10000 nM
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