General Information of the Compound
Compound ID
CP0437867
Compound Name
(5S)-1-benzyl-3-[(4-chlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
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Structure
Formula
C18H17ClN2O2
Molecular Weight
328.799
Canonical SMILES
C[C@@H]1N(Cc2ccccc2)C(=O)N(Cc2ccc(Cl)cc2)C1=O
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InChI
InChI=1S/C18H17ClN2O2/c1-13-17(22)21(12-15-7-9-16(19)10-8-15)18(23)20(13)11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3/t13-/m0/s1
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InChIKey
OWMCWGLUZWJAGM-ZDUSSCGKSA-N
Physicochemical Property
logP
3.6929
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
40.62
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
23

"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: 155566181
ChEMBL ID
CHEMBL4582942
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 = 8097 nM
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