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
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 350.4
  Logarithm of the Partition Coefficient (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]

References

• [1] Ribosomal S6 kinase (RSK) modulators: a patent review.Expert Opin Ther Pat. 2016 Sep;26(9):1061-78.