General Information of the Compound
Compound ID
CP0070765
Compound Name
6-Fluoro-3-((E)-2-pyridin-3-yl-vinyl)-1H-indole
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Synonyms
(E)-6-Fluoro-3-(2-(pyridin-3-yl)vinyl)-1H-indole
(e)-6-fluoro-3-[2-(3-pyridyl)vinyl]-1h-indole
163239-22-3
1H-Indole, 6-fluoro-3-[(1E)-2-(3-pyridinyl)ethenyl]-
6-Fluoro-3-((E)-2-pyridin-3-yl-vinyl)-1H-indole
6-Fluoro-3-[(1E)-2-(3-pyridinyl)ethenyl]-1H-indole
6-fluoro-3-[(E)-2-(pyridin-3-yl)vinyl]-1H-indole
6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1H-indole
680C-91
680C91
680C91, >=98% (HPLC)
AKOS024458137
BDBM50289137
CHEBI:131851
CHEMBL355606
EX-A4573
Q27225279
SCHEMBL3262721
SCHEMBL3262726
ZINC19965
s8997
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Structure
Formula
C15H11FN2
Molecular Weight
238.265
Canonical SMILES
Fc1ccc2c(\C=C\c3cccnc3)c[nH]c2c1
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InChI
InChI=1S/C15H11FN2/c16-13-5-6-14-12(10-18-15(14)8-13)4-3-11-2-1-7-17-9-11/h1-10,18H/b4-3+
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InChIKey
YBSDQTBCNYWBMX-ONEGZZNKSA-N
Physicochemical Property
logP
3.8724
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
28.68
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
18

"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: 10014426
SID: 14994968
ChEMBL ID
CHEMBL355606
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: PT02896, Tryptophan 2,3-dioxygenase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000102 U-87MG ATCC
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 280 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000784 P815B
 Cell Line Info 
Mus musculus (Mouse)  1
1
IC50 = 280 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 280 nM
2 IC50 = 350 nM
3 IC50 = 376.5 nM
4 IC50 = 937 nM
5 IC50 = 1300 nM
Protein ID: PT05447, Tryptophan 2,3-dioxygenase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000784 P815B
 Cell Line Info 
Mus musculus (Mouse)  1
1
IC50 = 1000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1460 nM
Clinical Information about the Compound
Drug 1 ( 680C91 )
Drug Name 680C91
Company Glaxo Wellcome
Indication
Solid tumour/cancer
Preclinical
Target(s)
Tryptophan 2,3-dioxygenase (TDO)
 Target Info 
Inhibitor