Details of the Drug

General Information of Drug (ID: DMA91T4)

• Drug Name: H-SMGLPCVVM-OH
• Synonyms: CHEMBL87258; H-SMGLPCVVM-OH

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 936.2
  Logarithm of the Partition Coefficient (xlogp); -3.2
  Rotatable Bond Count (rotbonds); 28
  Hydrogen Bond Donor Count (hbonddonor); 11
  Hydrogen Bond Acceptor Count (hbondacc); 15
• Chemical Identifiers:
  Formula: C39H69N9O11S3
  IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
  Canonical SMILES: CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CO)N
  InChI: InChI=1S/C39H69N9O11S3/c1-20(2)16-26(42-29(50)17-41-33(52)24(11-14-61-7)43-32(51)23(40)18-49)38(57)48-13-9-10-28(48)35(54)45-27(19-60)34(53)46-31(22(5)6)37(56)47-30(21(3)4)36(55)44-25(39(58)59)12-15-62-8/h20-28,30-31,49,60H,9-19,40H2,1-8H3,(H,41,52)(H,42,50)(H,43,51)(H,44,55)(H,45,54)(H,46,53)(H,47,56)(H,58,59)/t23-,24-,25-,26-,27-,28-,30-,31-/m0/s1
  InChIKey: XSTRKZMDUHFCKT-LFPOIMSVSA-N
• Cross-matching ID:
  PubChem CID: 44320675
  TTD ID: D0X5KQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
CAAX farnesyltransferase beta (FNTB)	TT7WZIJ	FNTB_HUMAN	Inhibitor	[1]

References

• [1] Improvement of biological activity and proteolytic stability of peptides by coupling with a cyclic peptide. Bioorg Med Chem Lett. 2003 Aug 4;13(15):2583-6.