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680C91

CAT: 0804-HY-108681-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-108681-02Size:10 mg
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Description
680C91 is an orally active, selective tryptophan 2,3-dioxygenase (TDO) inhibitor with a Ki of 51 nM. TDO is the key enzyme of tryptophan catabolism. 680C91 can be used for the research of cancer immunotherapy and Alzheimer’s Disease[1][2][3][4].
CAS Number
163239-22-3
UNSPSC
12352005
Hazard Statement
H318
Target
Collagen
Type
Reference compound
Related Pathways
Cytoskeleton
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Inflammation/Immunology; Neurological Disease
Assay Protocol
https://www.medchemexpress.com/680c91.html
Purity
99.54
Solubility
DMSO : 116.67 mg/mL (ultrasonic)
Smiles
FC1=CC2=C(C=C1)C(/C=C/C3=CC=CN=C3)=CN2
Molecular Formula
C15H11FN2
Molecular Weight
238.26
Precautions
H318
References & Citations
[1]M Salter, et al. The effects of an inhibitor of tryptophan 2,3-dioxygenase and a combined inhibitor of tryptophan 2,3-dioxygenase and 5-HT reuptake in the rat. Neuropharmacology. 1995 Feb;34 (2) :217-27.|[2]M Salter, et al. The effects of a novel and selective inhibitor of tryptophan 2,3-dioxygenase on tryptophan and serotonin metabolism in the rat. Biochem Pharmacol. 1995 May 17;49 (10) :1435-42.|[3]Dang-Dang Li, et al. Differential expression and regulation of Tdo2 during mouse decidualization. J Endocrinol. 2013 Dec 2;220 (1) :73-83.|[4]Tsai-Der Chuang, et al. Tryptophan catabolism is dysregulated in leiomyomas. Fertil Steril. 2021 Oct;116 (4) :1160-1171.|[5]Sophie Imbeault, et al. Effects of IDO1 and TDO2 inhibition on cognitive deficits and anxiety following LPS-induced neuroinflammation. Acta Neuropsychiatr. 2020 Feb;32 (1) :43-53.|[6]Li DD, et al. Differential expression and regulation of Tdo2 during mouse decidualization. J Endocrinol. 2013 Dec 2;220 (1) :73-83.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

6-Fluoro-3-((1E)-2-(3-pyridinyl)ethenyl)-1H-indole

680C91 is a fluoroindole that is 6-fluoroindole in which the hydrogen at position 3 has been replaced by a 2-(pyridin-3-yl)vinyl group (trans configuration). It is a selective inhibitor of tryptophan 2,3-dioxygenase (TDO), which directs the conversion of trypophan to kynurenin. It has a role as an EC 1.13.11.11 (tryptophan 2,3-dioxygenase) inhibitor. It is a fluoroindole, a member of pyridines and an olefinic compound.

CAS Number163239-22-3
PubChem CID10014426
IUPAC Name6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1H-indole
Molecular FormulaC15H11FN2
Molecular Weight238.26
XLogP3.3
Topological Polar Surface Area28.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count18
Formal Charge0
Complexity305
SMILES
C1=CC(=CN=C1)/C=C/C2=CNC3=C2C=CC(=C3)F
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+
InChIKey
YBSDQTBCNYWBMX-ONEGZZNKSA-N
Chemical Structure
2D Structure
2D structure of 6-Fluoro-3-((1E)-2-(3-pyridinyl)ethenyl)-1H-indole
CAS: 163239-22-3
CID: 10014426
Formula: C15H11FN2
MW: 238.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight238.26
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass238.09062652
Monoisotopic Mass238.09062652
Topological Polar Surface Area28.7 Ų
Heavy Atom Count18
Formal Charge0
Complexity305
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
abx282332-01680C91
TBI1443-5MG680C91, Tryptophan 2,3-dioxygenase inhibitor

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