General Information of the Compound
Compound ID
CP0295373
Compound Name
N-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]pyridin-3-yl]-1,3-benzoxazol-2-yl]acetamide
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Structure
Formula
C20H14ClFN4O4S
Molecular Weight
460.874
Canonical SMILES
CC(=O)Nc1nc2ccc(cc2o1)-c1cnc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1
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InChI
InChI=1S/C20H14ClFN4O4S/c1-11(27)24-20-25-16-7-2-12(9-18(16)30-20)13-8-17(19(21)23-10-13)26-31(28,29)15-5-3-14(22)4-6-15/h2-10,26H,1H3,(H,24,25,27)
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InChIKey
QFGPLNAQFOAOAP-UHFFFAOYSA-N
Physicochemical Property
logP
4.4415
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
114.19
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
31

"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: 53387738
SID: 125315145
ChEMBL ID
CHEMBL1822210
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: PT00845, RAC-alpha serine/threonine-protein kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000102 U-87MG ATCC Homo sapiens (Human)  1
1
IC50 = 1100 nM
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