General Information of the Compound
Compound ID
CP0875106
Compound Name
rac-methyl 1,3-dioxo-2-((1S,2R)-2-phenylcyclopropyl)hexahydroimidazo[1,5-a]pyrazine-7(1H)-carboxylate
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Structure
Formula
C17H19N3O4
Molecular Weight
329.356
Canonical SMILES
COC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
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InChI
InChI=1S/C17H19N3O4/c1-24-17(23)18-7-8-19-14(10-18)15(21)20(16(19)22)13-9-12(13)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14?/m1/s1
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InChIKey
ABSXSBIPMOKZJJ-AMIUJLCOSA-N
Physicochemical Property
logP
1.2573
Rotatable Bonds
2
Heavy Atom Count
24
Polar Areas
70.16
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 56666585
ChEMBL ID
CHEMBL1808156
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 > 1500 nM
   TI
   LI
   LO
   TS