General Information of the Compound
Compound ID
CP0440139
Compound Name
1-(4-fluorobenzyl)-1-(2-hydroxy-3,5-dimethylbenzyl)-3-phenylurea
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Structure
Formula
C23H23FN2O2
Molecular Weight
378.447
Canonical SMILES
Cc1cc(C)c(O)c(CN(Cc2ccc(F)cc2)C(=O)Nc2ccccc2)c1
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InChI
InChI=1S/C23H23FN2O2/c1-16-12-17(2)22(27)19(13-16)15-26(14-18-8-10-20(24)11-9-18)23(28)25-21-6-4-3-5-7-21/h3-13,27H,14-15H2,1-2H3,(H,25,28)
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InChIKey
YFTNIUONYOIXQQ-UHFFFAOYSA-N
Physicochemical Property
logP
5.38244
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
52.57
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
28

"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: 46229380
ChEMBL ID
CHEMBL592210
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: PT00922, Epidermal growth factor receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 27350 nM
   TI
   LI
   LO
   TS
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 50000 nM
   TI
   LI
   LO
   TS