General Information of the Compound
Compound ID
CP0480050
Compound Name
N-[2,4-difluoro-3-(quinolin-6-ylamino)phenyl]propane-1-sulfonamide
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Structure
Formula
C18H17F2N3O2S
Molecular Weight
377.416
Canonical SMILES
CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncccc3c2)c1F
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InChI
InChI=1S/C18H17F2N3O2S/c1-2-10-26(24,25)23-16-8-6-14(19)18(17(16)20)22-13-5-7-15-12(11-13)4-3-9-21-15/h3-9,11,22-23H,2,10H2,1H3
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InChIKey
XBCZFEMUKWMDTC-UHFFFAOYSA-N
Physicochemical Property
logP
4.4083
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
71.09
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: 90670915
ChEMBL ID
CHEMBL3236191
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 = 6251 nM
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