Details of the Drug

General Information of Drug (ID: DM2E6M7)

• Drug Name: PMID26394986-Compound-42
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 364.6
  Logarithm of the Partition Coefficient (xlogp); 7.9
  Rotatable Bond Count (rotbonds); 15
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C24H44O2
  IUPAC Name: 3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-one
  Canonical SMILES: CC1=C(C(CCC1=O)(C)C)CCCCCCCCCCCCCCCO
  InChI: InChI=1S/C24H44O2/c1-21-22(24(2,3)19-18-23(21)26)17-15-13-11-9-7-5-4-6-8-10-12-14-16-20-25/h25H,4-20H2,1-3H3
  InChIKey: FGMAOXGOTRUOKJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9799188
  CAS Number: 220757-88-0
  TTD ID: D0MA8T

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Signal transducer and activator of transcription 3 (STAT3)	TTH8FZW	STAT3_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Signal transducer and activator of transcription 3 (STAT3)	DTT	STAT3	6.50E-03	-0.12	-0.21

References

• [1] A STAT inhibitor patent review: progress since 2011.Expert Opin Ther Pat. 2015;25(12):1397-421.