General Information of the Compound
Compound ID
CP0230484
Compound Name
N-[2,4-difluoro-3-[2-oxo-1-(2-phenylethyl)-1,6-naphthyridin-3-yl]phenyl]propane-1-sulfonamide
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Structure
Formula
C25H23F2N3O3S
Molecular Weight
483.54
Canonical SMILES
CCCS(=O)(=O)Nc1ccc(F)c(c1F)-c1cc2cnccc2n(CCc2ccccc2)c1=O
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InChI
InChI=1S/C25H23F2N3O3S/c1-2-14-34(32,33)29-21-9-8-20(26)23(24(21)27)19-15-18-16-28-12-10-22(18)30(25(19)31)13-11-17-6-4-3-5-7-17/h3-10,12,15-16,29H,2,11,13-14H2,1H3
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InChIKey
GRGZTPUPSMJGKI-UHFFFAOYSA-N
Physicochemical Property
logP
4.7361
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
81.06
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 70696121
ChEMBL ID
CHEMBL2023334
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: PT01381, Serine/threonine-protein kinase B-raf
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000212 Malme-3M Homo sapiens (Human)  1
1
IC50 = 1163 nM
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