Details of the Drug

General Information of Drug (ID: DMO1NAR)

Drug Name
PMID27828716-Compound-21
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 305.3
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H15N3O2
IUPAC Name
3-(5-hydroxy-5,6,7,8-tetrahydroquinolin-2-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile
Canonical SMILES
C1CC(C2=C(C1)N=C(C=C2)C3C4=C(C=CC(=C4)C#N)NC3=O)O
InChI
InChI=1S/C18H15N3O2/c19-9-10-4-6-14-12(8-10)17(18(23)21-14)15-7-5-11-13(20-15)2-1-3-16(11)22/h4-8,16-17,22H,1-3H2,(H,21,23)
InChIKey
XZWVOUQIYLZUCJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
49831011
ChEBI ID
CHEMBL1985681
TTD ID
D01WAJ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glycogen synthase kinase-3 alpha (GSK-3A) TTRZQE3 GSK3A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Glycogen synthase kinase 3 (GSK-3) inhibitors: a patent update (2014-2015).Expert Opin Ther Pat. 2017 Jun;27(6):657-666.