General Information of the Compound
Compound ID
CP0240236
Compound Name
1-[4-[2-[[6-[4-(2-morpholin-4-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea
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Structure
Formula
C33H34N6O4
Molecular Weight
578.673
Canonical SMILES
O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(cc23)-c2ccc(OCCN3CCOCC3)cc2)cc1
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InChI
InChI=1S/C33H34N6O4/c40-33(37-26-4-2-1-3-5-26)38-27-10-6-24(7-11-27)14-15-34-31-29-22-30(43-32(29)36-23-35-31)25-8-12-28(13-9-25)42-21-18-39-16-19-41-20-17-39/h1-13,22-23H,14-21H2,(H,34,35,36)(H2,37,38,40)
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InChIKey
RYRNCJFZRJMLKN-UHFFFAOYSA-N
Physicochemical Property
logP
5.8994
Rotatable Bonds
11
Heavy Atom Count
43
Polar Areas
113.78
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
43

"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: 57946556
ChEMBL ID
CHEMBL2398640
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: PT00980, Aurora kinase A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 50 nM
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