General Information of the Compound
Compound ID
CP0915527
Compound Name
rac-N,N-dimethyl-1,3-dioxo-2-((1S,2R)-2-phenylcyclopropyl)hexahydroimidazo[1,5-a]pyrazine-7(1H)-carboxamide
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Structure
Formula
C18H22N4O3
Molecular Weight
342.399
Canonical SMILES
CN(C)C(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
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InChI
InChI=1S/C18H22N4O3/c1-19(2)17(24)20-8-9-21-15(11-20)16(23)22(18(21)25)14-10-13(14)12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/t13-,14+,15?/m1/s1
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InChIKey
POMJOGCHVYMMPX-GNXJLENFSA-N
Physicochemical Property
logP
1.1725
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
64.17
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 56680157
ChEMBL ID
CHEMBL1808274
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
CL000109 COS-1 Chlorocebus aethiops (Green monkey)  1
1
IC50 > 2500 nM
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   LI
   LO
   TS