General Information of the Compound
Compound ID
CP0871806
Compound Name
rac-7-(cyclohexylmethyl)-2-((1S,2R)-2-phenylcyclopropyl)tetrahydroimidazo[1,5-a]pyrazine-1,3(2H,5H)-dione
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Structure
Formula
C22H29N3O2
Molecular Weight
367.493
Canonical SMILES
O=C1C2CN(CC3CCCCC3)CCN2C(=O)N1[C@H]1C[C@@H]1c1ccccc1
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InChI
InChI=1S/C22H29N3O2/c26-21-20-15-23(14-16-7-3-1-4-8-16)11-12-24(20)22(27)25(21)19-13-18(19)17-9-5-2-6-10-17/h2,5-6,9-10,16,18-20H,1,3-4,7-8,11-15H2/t18-,19+,20?/m1/s1
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InChIKey
OSCWCEOAPXDBLA-LFPSWIHMSA-N
Physicochemical Property
logP
3.0712
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
43.86
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
27

"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: 56670004
ChEMBL ID
CHEMBL1808273
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