General Information of the Compound
Compound ID
CP0528067
Compound Name
(4S)-3-benzyl-1-(4-chlorophenyl)-4-methylimidazolidin-2-one
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Structure
Formula
C17H17ClN2O
Molecular Weight
300.789
Canonical SMILES
C[C@H]1CN(C(=O)N1Cc1ccccc1)c1ccc(Cl)cc1
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InChI
InChI=1S/C17H17ClN2O/c1-13-11-20(16-9-7-15(18)8-10-16)17(21)19(13)12-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3/t13-/m0/s1
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InChIKey
FMWWQNWAKUGFAD-ZDUSSCGKSA-N
Physicochemical Property
logP
4.1707
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
23.55
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
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: 155554983
ChEMBL ID
CHEMBL4551454
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 = 4552 nM
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