General Information of the Compound
Compound ID
CP0039182
Compound Name
BX-517
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Synonyms
5-Ureido-3-(1-(pyrrol-2-yl)ethylidene)indolin-2-one
850717-64-5
AKOS032945106
BCP16225
BDBM17004
BX-517
BX517
BX517(PDK1 inhibitor2)
CHEMBL228654
CS-6066
EX-A2243
Indolinone based inhibitor, 4i
Indolinone derivative 1
MolPort-046-033-615
PMID25684022-Compound-US200607105563
SCHEMBL5567818
SYV8VN8W5K
UNII-SYV8VN8W5K
Urea, (2,3-dihydro-2-oxo-3-(1-(1H-pyrrol-2-yl)ethylidene)-1H-indol-5-
Urea, N-(2,3-dihydro-2-oxo-3-((3Z)-1-(1H-pyrrol-2-yl)ethylidene)-1H-indol-5-yl)-
Urea, N-(2,3-dihydro-2-oxo-3-(1-(1H-pyrrol-2-yl)ethylidene)-1H-indol-5-yl)-
ZINC14962724
pdk-1 inhibitors
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Structure
Formula
C15H14N4O2
Molecular Weight
282.303
Canonical SMILES
C\C(=C1\C(=O)Nc2ccc(NC(N)=O)cc12)c1ccc[nH]1
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InChI
InChI=1S/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-7,17H,1H3,(H,19,20)(H3,16,18,21)/b13-8-
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InChIKey
DFURSNCTQGJRRX-JYRVWZFOSA-N
Physicochemical Property
logP
2.3881
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
100.01
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
2
Complexity
21

"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: 11161844
SID: 16241196
ChEMBL ID
CHEMBL228654
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: PT01093, 3-phosphoinositide-dependent protein kinase 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000048 PC-3
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 100 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 5 nM
2 IC50 = 6 nM
3 IC50 = 9 nM
Clinical Information about the Compound
Drug 1 ( BX-517 )
Drug Name BX-517
Target(s)
RAC-alpha serine/threonine-protein kinase (AKT1)
 Target Info 
Inhibitor
PDK-1 messenger RNA (PDK-1 mRNA)
 Target Info 
Inhibitor
Drug 2 ( Indolinone derivative 1 )
Drug Name Indolinone derivative 1
Company Schering AG
Indication
Solid tumour/cancer
Patented
Metastatic cancer
Patented
Target(s)
Pyruvate dehydrogenase kinase 1 (PDHK1)
 Target Info 
Inhibitor