Details of the Drug

General Information of Drug (ID: DMS8KMB)

• Drug Name: Indoline derivative 8
• Synonyms: PMID27646439-Compound-16
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 494.5
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C26H21F3N4O3
  IUPAC Name: 2-(2,5-difluorophenyl)-1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2,3-dihydroindol-1-yl]ethanone
  Canonical SMILES: COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C4=C(C=C3)N(CC4)C(=O)CC5=C(C=CC(=C5)F)F)F)OC
  InChI: InChI=1S/C26H21F3N4O3/c1-35-22-11-17-20(12-23(22)36-2)30-13-31-26(17)32-19-5-6-21-16(25(19)29)7-8-33(21)24(34)10-14-9-15(27)3-4-18(14)28/h3-6,9,11-13H,7-8,10H2,1-2H3,(H,30,31,32)
  InChIKey: BJJFQLVMCHTWRM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 85468833
  TTD ID: D0H1WN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
PRKR-like endoplasmic reticulum kinase (PERK)	TT5OU0D	E2AK3_HUMAN	Inhibitor	[1]

References

• [1] Protein kinase R(PKR)-like endoplasmic reticulum kinase (PERK) inhibitors: a patent review (2010-2015).Expert Opin Ther Pat. 2017 Jan;27(1):37-48.