Details of the Drug

General Information of Drug (ID: DMPWS9N)

• Drug Name: Peptidomimetic analog 3
• Synonyms: PMID26394986-Compound-5
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 846.8
  Logarithm of the Partition Coefficient (xlogp); 5.4
  Rotatable Bond Count (rotbonds); 20
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 13
• Chemical Identifiers:
  Formula: C41H53F2N4O11P
  IUPAC Name: [[[4-[(E)-4-[[(2S,11S)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
  Canonical SMILES: C[C@H](CCC(=O)N)NC(=O)[C@@H]1CC2=CC=CC3=C2N1C(=O)[C@H](CC3)NC(=O)/C=C(\\C)/C4=CC=C(C=C4)C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
  InChI: InChI=1S/C41H53F2N4O11P/c1-24(26-13-16-29(17-14-26)41(42,43)59(54,57-22-55-37(52)39(3,4)5)58-23-56-38(53)40(6,7)8)20-33(49)46-30-18-15-27-10-9-11-28-21-31(47(34(27)28)36(30)51)35(50)45-25(2)12-19-32(44)48/h9-11,13-14,16-17,20,25,30-31H,12,15,18-19,21-23H2,1-8H3,(H2,44,48)(H,45,50)(H,46,49)/b24-20+/t25-,30+,31+/m1/s1
  InChIKey: FPJJYMKTWVMUCU-GCFVZNOFSA-N
• Cross-matching ID:
  PubChem CID: 24772856
  TTD ID: D02CJU

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.