General Information of the Compound
Compound ID
CP0072203
Compound Name
US10155972, Compound LM10
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Synonyms
(E)-3-(2-(1H-TETRAZOL-5-YL)VINYL)-6-FLUORO-1H-INDOLE
1316695-35-8
1H-Indole, 6-fluoro-3-[(1E)-2-(2H-tetrazol-5-yl)ethenyl]-
6-Fluoro-3-[(1E)-2-(2H-tetrazol-5-yl)ethenyl]-1H-indole
6-fluoro-3-[(E)-2-(1H-1,2,3,4-tetrazol-5-yl)ethenyl]-1H-indole
AKOS024464444
AS-30527
BDBM311862
BDBM50350248
CCG-266788
CHEMBL1812545
CS-D0342
GTPL9016
LM 10
LM-10
LM10
MFCD26097257
Q27081058
SCHEMBL16820602
SCHEMBL16820603
US10155972, Compound LM10
ZINC72108665
s8368
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Structure
Formula
C11H8FN5
Molecular Weight
229.218
Canonical SMILES
Fc1ccc2c(\C=C\c3nnn[nH]3)c[nH]c2c1
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InChI
InChI=1S/C11H8FN5/c12-8-2-3-9-7(6-13-10(9)5-8)1-4-11-14-16-17-15-11/h1-6,13H,(H,14,15,16,17)/b4-1+
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InChIKey
JDBSZVDIUIRSDG-DAFODLJHSA-N
Physicochemical Property
logP
1.9905
Rotatable Bonds
2
Heavy Atom Count
17
Polar Areas
70.25
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
17

"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: 135743630
SID: 125320180
ChEMBL ID
CHEMBL1812545
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: PT03388, Indoleamine 2,3-dioxygenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000784 P815B Mus musculus (Mouse)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS
Protein ID: PT02896, Tryptophan 2,3-dioxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 398 nM
   TI
   LI
   LO
   TS
CL000102 U-87MG ATCC Homo sapiens (Human)  2
1
IC50 = 620 nM
   TI
   LI
   LO
   TS
2
IC50 = 671 nM
   TI
   LI
   LO
   TS
CL000784 P815B Mus musculus (Mouse)  1
1
IC50 = 1740 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 620 nM
2 IC50 = 2000 nM
3 Ki = 5500 nM
Protein ID: PT05447, Tryptophan 2,3-dioxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000784 P815B Mus musculus (Mouse)  2
1
IC50 = 2000 nM
   TI
   LI
   LO
   TS
2
IC50 = 17000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1960 nM
Clinical Information about the Compound
Drug 1 ( LM10 )
Drug Name LM10
Indication
Solid tumour/cancer
Preclinical
Target(s)
Tryptophan 2,3-dioxygenase (TDO)
Inhibitor