Details of the Drug

General Information of Drug (ID: DMS3JCN)

Drug Name
3-(1H-Indol-2-yl)-1H-quinolin-2-one
Synonyms 3-(1H-indol-2-yl)quinolin-2(1H)-one
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 260.29
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C17H12N2O
IUPAC Name
3-(1H-indol-2-yl)-1H-quinolin-2-one
Canonical SMILES
C1=CC=C2C(=C1)C=C(C(=O)N2)C3=CC4=CC=CC=C4N3
InChI
InChI=1S/C17H12N2O/c20-17-13(9-11-5-1-4-8-15(11)19-17)16-10-12-6-2-3-7-14(12)18-16/h1-10,18H,(H,19,20)
InChIKey
OSFGHYZLBDAJTP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5329371
TTD ID
D0M9OF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Checkpoint kinase-1 (CHK1) TTTU902 CHK1_HUMAN Inhibitor [2]
Vascular endothelial growth factor receptor 2 (KDR) TTUTJGQ VGFR2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Vascular endothelial growth factor receptor 2 (KDR) DTT KDR 1.98E-01 0.11 0.2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Optimization of the indolyl quinolinone class of KDR (VEGFR-2) kinase inhibitors: effects of 5-amido- and 5-sulphonamido-indolyl groups on pharmaco... Bioorg Med Chem Lett. 2004 Jan 19;14(2):351-5.
2 Development of 6-substituted indolylquinolinones as potent Chek1 kinase inhibitors. Bioorg Med Chem Lett. 2006 Nov 15;16(22):5907-12.