General Information of the Compound
Compound ID
CP0857930
Compound Name
3-(4-(dimethylamino)phenyl)-1-(4-fluorophenyl)-3-phenylpropan-1-one oxime
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Structure
Formula
C23H23FN2O
Molecular Weight
362.448
Canonical SMILES
CN(C)c1ccc(C(C/C(=N\O)c2ccc(F)cc2)c2ccccc2)cc1
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InChI
InChI=1S/C23H23FN2O/c1-26(2)21-14-10-18(11-15-21)22(17-6-4-3-5-7-17)16-23(25-27)19-8-12-20(24)13-9-19/h3-15,22,27H,16H2,1-2H3/b25-23+
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InChIKey
FLCLLQKZJXJUQW-WJTDDFOZSA-N
Physicochemical Property
logP
5.2922
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
35.83
Hydrogen Bond Donor Count
1
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: 71812802
ChEMBL ID
CHEMBL2407941
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: PT02509, G-protein coupled bile acid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 > 10000 nM
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   LI
   LO
   TS