General Information of the Compound
Compound ID
CP0499375
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]-(4-hydroxypiperidin-1-yl)methanone
    Show/Hide
Structure
Formula
C24H27ClN6O2
Molecular Weight
466.973
Canonical SMILES
Cc1cnc(c(C)c1)-c1cc(ncc1Cl)N1CCn2cc(nc2C1)C(=O)N1CCC(O)CC1
    Show/Hide
InChI
InChI=1S/C24H27ClN6O2/c1-15-9-16(2)23(27-11-15)18-10-21(26-12-19(18)25)31-8-7-30-13-20(28-22(30)14-31)24(33)29-5-3-17(32)4-6-29/h9-13,17,32H,3-8,14H2,1-2H3
    Show/Hide
InChIKey
FKALEJGAFADACH-UHFFFAOYSA-N
Physicochemical Property
logP
3.22744
Rotatable Bonds
3
Heavy Atom Count
33
Polar Areas
87.38
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
33

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 90656297
ChEMBL ID
CHEMBL3262637
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 = 1200 nM
   TI
   LI
   LO
   TS