General Information of the Compound
Compound ID
CP0356980
Compound Name
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-oxo-1-propan-2-ylquinoline-3-carboxamide
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Structure
Formula
C30H27N3O5
Molecular Weight
509.562
Canonical SMILES
COc1cc2nccc(Oc3ccc(NC(=O)c4cn(C(C)C)c5ccccc5c4=O)cc3)c2cc1OC
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InChI
InChI=1S/C30H27N3O5/c1-18(2)33-17-23(29(34)21-7-5-6-8-25(21)33)30(35)32-19-9-11-20(12-10-19)38-26-13-14-31-24-16-28(37-4)27(36-3)15-22(24)26/h5-18H,1-4H3,(H,32,35)
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InChIKey
WFDAQNSWGDXBKO-UHFFFAOYSA-N
Physicochemical Property
logP
6.1924
Rotatable Bonds
7
Heavy Atom Count
38
Polar Areas
91.68
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
38

"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: 56644086
SID: 134421141
ChEMBL ID
CHEMBL4449840
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: PT01533, Mitogen-activated protein kinase kinase kinase 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 277 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 6 nM
2 IC50 = 9 nM