General Information of the Compound
Compound ID
CP0887523
Compound Name
rac-N-(biphenyl-2-yl)-1,3-dioxo-2-phenethylhexahydroimidazo[1,5-a]pyrazine-7(1H)-carboxamide
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Structure
Formula
C27H26N4O3
Molecular Weight
454.53
Canonical SMILES
O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(CCc3ccccc3)C(=O)C2C1
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InChI
InChI=1S/C27H26N4O3/c32-25-24-19-29(17-18-30(24)27(34)31(25)16-15-20-9-3-1-4-10-20)26(33)28-23-14-8-7-13-22(23)21-11-5-2-6-12-21/h1-14,24H,15-19H2,(H,28,33)
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InChIKey
SJNPBDGOVUXEBV-UHFFFAOYSA-N
Physicochemical Property
logP
4.0766
Rotatable Bonds
5
Heavy Atom Count
34
Polar Areas
72.96
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
34

"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: 56659601
ChEMBL ID
CHEMBL1808288
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 = 2000 nM
   TI
   LI
   LO
   TS
CL000426 Shh Light II Mus musculus (Mouse)  1
1
IC50 = 5000 nM
   TI
   LI
   LO
   TS