Details of the Drug

General Information of Drug (ID: DMCDTIG)

Drug Name
680C91
Synonyms
163239-22-3; CHEMBL355606; 6-Fluoro-3-((E)-2-pyridin-3-yl-vinyl)-1H-indole; 6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1H-indole; SCHEMBL3262721; SCHEMBL3262726; ZINC19965; CHEBI:131851; EX-A4573; BDBM50289137; s8997; AKOS024458137; 680C91, >=98% (HPLC); 680C-91; (e)-6-fluoro-3-[2-(3-pyridyl)vinyl]-1h-indole; (E)-6-Fluoro-3-(2-(pyridin-3-yl)vinyl)-1H-indole; 6-fluoro-3-[(E)-2-(pyridin-3-yl)vinyl]-1H-indole; Q27225279; 6-Fluoro-3-[(1E)-2-(3-pyridinyl)ethenyl]-1H-indole; 1H-Indole, 6-fluoro-3-[(1E)-2-(3-pyridinyl)ethenyl]-
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 238.26
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C15H11FN2
IUPAC Name
6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1H-indole
Canonical 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
Cross-matching ID
PubChem CID
10014426
ChEBI ID
CHEMBL131851
CAS Number
163239-22-3
TTD ID
D83YSR
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tryptophan 2,3-dioxygenase (TDO) TTXNCBV T23O_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
DNA polymerase kappa (POLK) OTKZ38JH POLK_HUMAN Gene/Protein Processing [3]
Histone H2AX (H2AX) OT18UX57 H2AX_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Tryptophan metabolism as a common therapeutic target in cancer, neurodegeneration and beyond. Nat Rev Drug Discov. 2019 May;18(5):379-401.
2 Effects of IDO1 and TDO2 inhibition on cognitive deficits and anxiety following LPS-induced neuroinflammation. Acta Neuropsychiatr. 2020 Feb;32(1):43-53.
3 Kynurenine Signaling Increases DNA Polymerase Kappa Expression and Promotes Genomic Instability in Glioblastoma Cells. Chem Res Toxicol. 2016 Jan 19;29(1):101-8. doi: 10.1021/acs.chemrestox.5b00452. Epub 2015 Dec 30.