General Information of the Compound
Compound ID
CP0887524
Compound Name
rac-N-(biphenyl-2-yl)-2-(2,3-dihydro-1H-inden-2-yl)-1,3-dioxohexahydroimidazo[1,5-a]pyrazine-7(1H)-carboxamide
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Structure
Formula
C28H26N4O3
Molecular Weight
466.541
Canonical SMILES
O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(C3Cc4ccccc4C3)C(=O)C2C1
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InChI
InChI=1S/C28H26N4O3/c33-26-25-18-30(27(34)29-24-13-7-6-12-23(24)19-8-2-1-3-9-19)14-15-31(25)28(35)32(26)22-16-20-10-4-5-11-21(20)17-22/h1-13,22,25H,14-18H2,(H,29,34)
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InChIKey
CARPNJBNMSFCHY-UHFFFAOYSA-N
Physicochemical Property
logP
4.0013
Rotatable Bonds
3
Heavy Atom Count
35
Polar Areas
72.96
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
35

"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: 56659615
ChEMBL ID
CHEMBL1808448
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
CL000426 Shh Light II Mus musculus (Mouse)  1
1
IC50 = 320 nM
   TI
   LI
   LO
   TS
CL000109 COS-1 Chlorocebus aethiops (Green monkey)  1
1
IC50 = 880 nM
   TI
   LI
   LO
   TS