General Information of the Compound
Compound ID
CP0060146
Compound Name
5-(2-fluoroanilino)-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide
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Structure
Formula
C20H15FN4O
Molecular Weight
346.365
Canonical SMILES
CNC(=O)c1cccc2c1nc(Nc1ccccc1F)c1ccncc21
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InChI
InChI=1S/C20H15FN4O/c1-22-20(26)14-6-4-5-12-15-11-23-10-9-13(15)19(25-18(12)14)24-17-8-3-2-7-16(17)21/h2-11H,1H3,(H,22,26)(H,24,25)
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InChIKey
RCBCKGFUIXSXGK-UHFFFAOYSA-N
Physicochemical Property
logP
4.0253
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
66.91
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 57392128
ChEMBL ID
CHEMBL1915650
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: PT01301, Bcl2-associated agonist of cell death
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000091 MV4-11 Homo sapiens (Human)  1
1
EC50 = 200 nM
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Protein ID: PT01204, Receptor-type tyrosine-protein kinase FLT3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000091 MV4-11 Homo sapiens (Human)  1
1
EC50 = 8900 nM
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000207 MIA PaCa-2 Homo sapiens (Human)  1
1
EC50 = 1050 nM
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