General Information of the Compound
Compound ID
CP0432348
Compound Name
2,6-difluoro-N-[2-(2-methoxyethoxy)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide
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Structure
Formula
C19H21F2N5O5S
Molecular Weight
469.47
Canonical SMILES
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(OCCOC)nn3c2)c1F
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InChI
InChI=1S/C19H21F2N5O5S/c1-3-8-32(28,29)25-14-5-4-13(20)17(18(14)21)19(27)23-12-10-22-15-9-16(24-26(15)11-12)31-7-6-30-2/h4-5,9-11,25H,3,6-8H2,1-2H3,(H,23,27)
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InChIKey
YLKDOIGIDSJEKR-UHFFFAOYSA-N
Physicochemical Property
logP
2.4367
Rotatable Bonds
10
Heavy Atom Count
32
Polar Areas
123.92
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
32

"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: 67970652
ChEMBL ID
CHEMBL2030241
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
CL000542 Malme-3 Homo sapiens (Human)  1
1
IC50 = 110 nM
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