General Information of the Compound
Compound ID
CP0372825
Compound Name
2,6-difluoro-N-(1H-imidazo[4,5-b]pyridin-6-yl)-3-(propylsulfonylamino)benzamide
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Structure
Formula
C16H15F2N5O3S
Molecular Weight
395.391
Canonical SMILES
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cnc3c2)c1F
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InChI
InChI=1S/C16H15F2N5O3S/c1-2-5-27(25,26)23-11-4-3-10(17)13(14(11)18)16(24)22-9-6-12-15(19-7-9)21-8-20-12/h3-4,6-8,23H,2,5H2,1H3,(H,22,24)(H,19,20,21)
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InChIKey
CWDHWLRBSAIDBH-UHFFFAOYSA-N
Physicochemical Property
logP
2.6401
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
116.84
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 44199417
SID: 85195665
ChEMBL ID
CHEMBL1945163
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)  2
1
IC50 = 2386 nM
   TI
   LI
   LO
   TS
2
IC50 = 2400 nM
   TI
   LI
   LO
   TS
CL000045 A-375 Homo sapiens (Human)  1
1
IC50 > 3000 nM
   TI
   LI
   LO
   TS