Details of the Drug

General Information of Drug (ID: DMQURWZ)

Drug Name
Indole-based analog 14
Synonyms PMID27410995-Compound-Figure3a
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 350.4
Topological Polar Surface Area (xlogp) 1.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H18N4O3
IUPAC Name
N-(2-methoxypyridin-4-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
Canonical SMILES
COC1=NC=CC(=C1)NC(=O)C2=CC3=C(C=C2)C=C4N3CCCNC4=O
InChI
InChI=1S/C19H18N4O3/c1-26-17-11-14(5-7-20-17)22-18(24)13-4-3-12-9-16-19(25)21-6-2-8-23(16)15(12)10-13/h3-5,7,9-11H,2,6,8H2,1H3,(H,21,25)(H,20,22,24)
InChIKey
IGJVUIUYHUKAST-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
53246690
TTD ID
D01IOH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Ribosomal protein S6 kinase alpha-3 (RSK3) TTUM2ZR KS6A3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Ribosomal S6 kinase (RSK) modulators: a patent review.Expert Opin Ther Pat. 2016 Sep;26(9):1061-78.
2 BI-D1870 is a specific inhibitor of the p90 RSK (ribosomal S6 kinase) isoforms in vitro and in vivo. Biochem J. 2007 Jan 1;401(1):29-38.
3 The design, synthesis, and biological evaluation of potent receptor tyrosine kinase inhibitors. Bioorg Med Chem Lett. 2012 Aug 1;22(15):4979-85.
4 Discovery of an orally efficacious inhibitor of anaplastic lymphoma kinase. J Med Chem. 2012 May 24;55(10):4580-93.
5 Indole RSK inhibitors. Part 2: optimization of cell potency and kinase selectivity. Bioorg Med Chem Lett. 2012 Jan 1;22(1):738-42.