General Information of the Compound
Compound ID
CP0499374
Compound Name
7-[5-chloro-4-(3,5-dimethylpyridin-2-yl)pyridin-2-yl]-N-(cyclopropylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
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Structure
Formula
C23H25ClN6O
Molecular Weight
436.947
Canonical SMILES
Cc1cnc(c(C)c1)-c1cc(ncc1Cl)N1CCn2cc(nc2C1)C(=O)NCC1CC1
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InChI
InChI=1S/C23H25ClN6O/c1-14-7-15(2)22(26-9-14)17-8-20(25-11-18(17)24)30-6-5-29-12-19(28-21(29)13-30)23(31)27-10-16-3-4-16/h7-9,11-12,16H,3-6,10,13H2,1-2H3,(H,27,31)
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InChIKey
RARPIABSPBJUEX-UHFFFAOYSA-N
Physicochemical Property
logP
3.77034
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
75.94
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 90656291
ChEMBL ID
CHEMBL3262630
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 = 520 nM
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