General Information of the Compound
Compound ID
CP0010347
Compound Name
GSK-2636771
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Synonyms
1372540-25-4
2-Methyl-1-((2-methyl-3-(trifluoromethyl)phenyl)methyl)-6-(4-morpholinyl)-1H-benzimidazole-4-carboxylic acid
2-methyl-1-(2-methyl-3-(trifluoromethyl)benzyl)-6-morpholino-1H-benzo[d]imidazole-4-carboxylic acid
2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid
DW94IAT0LS
GSK 2636771
GSK-2636771
GSK2636771
UNII-DW94IAT0LS
XTKLTGBKIDQGQL-UHFFFAOYSA-N
lic acid
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Structure
Formula
C22H22F3N3O3
Molecular Weight
433.43
Canonical SMILES
Cc1nc2c(cc(cc2n1Cc1cccc(c1C)C(F)(F)F)N1CCOCC1)C(O)=O
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InChI
InChI=1S/C22H22F3N3O3/c1-13-15(4-3-5-18(13)22(23,24)25)12-28-14(2)26-20-17(21(29)30)10-16(11-19(20)28)27-6-8-31-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3,(H,29,30)
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InChIKey
XTKLTGBKIDQGQL-UHFFFAOYSA-N
CAS
1372540-25-4
Physicochemical Property
logP
4.25504
Rotatable Bonds
4
Heavy Atom Count
31
Polar Areas
67.59
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 56949517
SID: 135656208
ChEMBL ID
CHEMBL3188551
DrugBank ID
DB11795
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: PT01033, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000244 786-O
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 48 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.89 nM
2 IC50 = 21.7 nM
Clinical Information about the Compound
Drug 1 ( GSK2636771 )
Drug Name GSK2636771
Company GlaxoSmithKline
Indication
Solid tumour/cancer
Phase 1
Prostate cancer
Phase 1
Target(s)
PI3-kinase beta (PIK3CB)
 Target Info 
Inhibitor