General Information of the Compound
Compound ID
CP0473877
Compound Name
4-[[7-[5-chloro-4-(3,5-dimethylpyridin-2-yl)pyridin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]morpholine
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Structure
Formula
C23H27ClN6O
Molecular Weight
438.963
Canonical SMILES
Cc1cnc(c(C)c1)-c1cc(ncc1Cl)N1CCn2cc(CN3CCOCC3)nc2C1
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InChI
InChI=1S/C23H27ClN6O/c1-16-9-17(2)23(26-11-16)19-10-21(25-12-20(19)24)30-4-3-29-14-18(27-22(29)15-30)13-28-5-7-31-8-6-28/h9-12,14H,3-8,13,15H2,1-2H3
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InChIKey
TUNZLIIQCKXKEA-UHFFFAOYSA-N
Physicochemical Property
logP
3.46274
Rotatable Bonds
4
Heavy Atom Count
31
Polar Areas
59.31
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
31

"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: 90286529
ChEMBL ID
CHEMBL3262651
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 = 910 nM
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