General Information of the Compound
Compound ID
CP0478038
Compound Name
Wp 1066
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Synonyms
(E)-3-(6-bromopyridin-2-yl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
(S,E)-3-(6-Bromopyridin-2-yl)-2-cyano-N-(1-phenylethyl)acrylamide
2-Propenamide, 3-(6-bromo-2-pyridinyl)-2-cyano-N-((1S)-1-phenylethyl)-, (2E)-
63V8AIE65T
857064-38-1
AK-99218
AKOS016007983
AOB1497
C17H14BrN3O
CHEMBL1923234
CS-2736
DB12679
DTXSID50235007
EX-A760
GTPL7972
HY-15312
MLS006010178
MolPort-023-219-149
MolPort-044-723-708
QCR-16
SCHEMBL1315826
SCHEMBL1315831
UNII-63V8AIE65T
WP 1066
WP-1066
WP1066
WP1066/WP-1066
ZINC13983221
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Structure
Formula
C17H14BrN3O
Molecular Weight
356.223
Canonical SMILES
C[C@H](NC(=O)C(=C\c1cccc(Br)n1)\C#N)c1ccccc1
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InChI
InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1
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InChIKey
VFUAJMPDXIRPKO-LQELWAHVSA-N
CAS
857064-38-1
Physicochemical Property
logP
3.62848
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
65.78
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
22

"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: 11210478
SID: 136349981
ChEMBL ID
CHEMBL1923234
DrugBank ID
DB12679
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: PT01503, Signal transducer and activator of transcription 3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000495 HEK-Blue IL-6
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 1790 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 2500 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 4200 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( WP-1066 )
Drug Name WP-1066
Company MD Anderson Cancer Center
Indication
Recurrent glioblastoma
Phase 1/2
Solid tumour/cancer
Phase 1
Brain cancer
Phase 1
Brain cancer
Phase 1
Target(s)
Signal transducer and activator of transcription 3 (STAT3)
 Target Info 
Inhibitor