General Information of the Compound
Compound ID
CP0536435
Compound Name
1-(3-chlorophenyl)-3-[3-(2-methoxyethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione
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Structure
Formula
C24H20ClN3O6
Molecular Weight
481.892
Canonical SMILES
COCCOc1cc(ccc1Oc1ccccc1)-n1c(=O)[nH]c(=O)n(-c2cccc(Cl)c2)c1=O
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InChI
InChI=1S/C24H20ClN3O6/c1-32-12-13-33-21-15-18(10-11-20(21)34-19-8-3-2-4-9-19)28-23(30)26-22(29)27(24(28)31)17-7-5-6-16(25)14-17/h2-11,14-15H,12-13H2,1H3,(H,26,29,30)
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InChIKey
UKUOUPCEAVCEIE-UHFFFAOYSA-N
Physicochemical Property
logP
3.1476
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
104.55
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
34

"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: 139434036
ChEMBL ID
CHEMBL4455143
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: PT01390, BDNF/NT-3 growth factors receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 = 230 nM
   TI
   LI
   LO
   TS
Protein ID: PT00934, High affinity nerve growth factor receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 = 220 nM
   TI
   LI
   LO
   TS
Protein ID: PT00936, NT-3 growth factor receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 = 180 nM
   TI
   LI
   LO
   TS