General Information of the Compound
Compound ID
CP0401534
Compound Name
cyclopropylmethyl 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
C23H24ClN5O2
Molecular Weight
437.931
Canonical SMILES
Cc1cnc(c(C)c1)-c1cc(ncc1Cl)N1CCn2cc(nc2C1)C(=O)OCC1CC1
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InChI
InChI=1S/C23H24ClN5O2/c1-14-7-15(2)22(26-9-14)17-8-20(25-10-18(17)24)29-6-5-28-11-19(27-21(28)12-29)23(30)31-13-16-3-4-16/h7-11,16H,3-6,12-13H2,1-2H3
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InChIKey
CDKXZKQXPFEOGX-UHFFFAOYSA-N
Physicochemical Property
logP
4.19734
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
73.14
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: 90656303
ChEMBL ID
CHEMBL3262647
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 = 270 nM
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