General Information of the Compound
Compound ID
CP0871807
Compound Name
rac-N-(biphenyl-2-yl)-2-butyl-1,3-dioxohexahydroimidazo[1,5-a]pyrazine-7(1H)-carboxamide
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Structure
Formula
C23H26N4O3
Molecular Weight
406.486
Canonical SMILES
CCCCN1C(=O)C2CN(C(=O)Nc3ccccc3-c3ccccc3)CCN2C1=O
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InChI
InChI=1S/C23H26N4O3/c1-2-3-13-27-21(28)20-16-25(14-15-26(20)23(27)30)22(29)24-19-12-8-7-11-18(19)17-9-5-4-6-10-17/h4-12,20H,2-3,13-16H2,1H3,(H,24,29)
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InChIKey
DMIXIZRPUSPXMM-UHFFFAOYSA-N
Physicochemical Property
logP
3.634
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
72.96
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 56669950
ChEMBL ID
CHEMBL1808445
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
   TI
   LI
   LO
   TS