General Information of the Compound
Compound ID
CP0923485
Compound Name
rac-2-((1S,2R)-2-phenylcyclopropyl)-7-pivaloyltetrahydroimidazo[1,5-a]pyrazine-1,3(2H,5H)-dione
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Structure
Formula
C20H25N3O3
Molecular Weight
355.438
Canonical SMILES
CC(C)(C)C(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
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InChI
InChI=1S/C20H25N3O3/c1-20(2,3)18(25)21-9-10-22-16(12-21)17(24)23(19(22)26)15-11-14(15)13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3/t14-,15+,16?/m1/s1
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InChIKey
RFJRKBINAXZRHQ-YSPPHNQVSA-N
Physicochemical Property
logP
2.0636
Rotatable Bonds
2
Heavy Atom Count
26
Polar Areas
60.93
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 56673505
ChEMBL ID
CHEMBL1808159
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 = 4000 nM
   TI
   LI
   LO
   TS
CL000426 Shh Light II Mus musculus (Mouse)  1
1
IC50 = 4500 nM
   TI
   LI
   LO
   TS