General Information of the Compound
Compound ID
CP0477098
Compound Name
1-[3-(2-methoxyethoxy)-4-phenoxyphenyl]-3-(4-methylphenyl)-1,3,5-triazinane-2,4,6-trione
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Structure
Formula
C25H23N3O6
Molecular Weight
461.474
Canonical SMILES
COCCOc1cc(ccc1Oc1ccccc1)-n1c(=O)[nH]c(=O)n(-c2ccc(C)cc2)c1=O
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InChI
InChI=1S/C25H23N3O6/c1-17-8-10-18(11-9-17)27-23(29)26-24(30)28(25(27)31)19-12-13-21(22(16-19)33-15-14-32-2)34-20-6-4-3-5-7-20/h3-13,16H,14-15H2,1-2H3,(H,26,29,30)
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InChIKey
YIIXZGMBMSKBIF-UHFFFAOYSA-N
Physicochemical Property
logP
2.80262
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: 139434224
ChEMBL ID
CHEMBL4529332
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 = 110 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 = 290 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 = 170 nM
   TI
   LI
   LO
   TS