General Information of the Compound
Compound ID
CP0475461
Compound Name
4-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-phenyl-6-(4-prop-2-ynoxyphenyl)pyrimidine
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Structure
Formula
C30H24N2O3
Molecular Weight
460.533
Canonical SMILES
CCOc1cc(ccc1OCC#C)-c1cc(nc(n1)-c1ccccc1)-c1ccc(OCC#C)cc1
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InChI
InChI=1S/C30H24N2O3/c1-4-18-34-25-15-12-22(13-16-25)26-21-27(32-30(31-26)23-10-8-7-9-11-23)24-14-17-28(35-19-5-2)29(20-24)33-6-3/h1-2,7-17,20-21H,6,18-19H2,3H3
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InChIKey
GDOVUYXMDVFAOO-UHFFFAOYSA-N
Physicochemical Property
logP
5.9003
Rotatable Bonds
9
Heavy Atom Count
35
Polar Areas
53.47
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
35

"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: 155533568
ChEMBL ID
CHEMBL4469654
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: PT01362, Amine oxidase [flavin-containing] B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 29030 nM
   TI
   LI
   LO
   TS