General Information of the Compound
Compound ID
CP0439931
Compound Name
(5S)-1-benzyl-3-cyclohexyl-5-methylimidazolidine-2,4-dione
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Structure
Formula
C17H22N2O2
Molecular Weight
286.375
Canonical SMILES
C[C@@H]1N(Cc2ccccc2)C(=O)N(C2CCCCC2)C1=O
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InChI
InChI=1S/C17H22N2O2/c1-13-16(20)19(15-10-6-3-7-11-15)17(21)18(13)12-14-8-4-2-5-9-14/h2,4-5,8-9,13,15H,3,6-7,10-12H2,1H3/t13-/m0/s1
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InChIKey
ZMDJIJCMILVKFE-ZDUSSCGKSA-N
Physicochemical Property
logP
3.172
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
40.62
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
21

"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: 155548312
ChEMBL ID
CHEMBL4537455
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: PT02397, Protein smoothened
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
IC50 = 8006 nM
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