Details of the Drug

General Information of Drug (ID: DMIDP1R)

• Drug Name: peptide 18
• Synonyms: Ac-LLLLRVK-Amba

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1027.3
  Logarithm of the Partition Coefficient (xlogp); 3
  Rotatable Bond Count (rotbonds); 34
  Hydrogen Bond Donor Count (hbonddonor); 13
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C51H90N14O8
  IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-[(4-carbamimidoylphenyl)methyl]hexanamide
  Canonical SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC1=CC=C(C=C1)C(=N)N)NC(=O)C
  InChI: InChI=1S/C51H90N14O8/c1-28(2)23-38(59-33(11)66)46(69)62-40(25-30(5)6)48(71)64-41(26-31(7)8)49(72)63-39(24-29(3)4)47(70)60-37(16-14-22-57-51(55)56)45(68)65-42(32(9)10)50(73)61-36(15-12-13-21-52)44(67)58-27-34-17-19-35(20-18-34)43(53)54/h17-20,28-32,36-42H,12-16,21-27,52H2,1-11H3,(H3,53,54)(H,58,67)(H,59,66)(H,60,70)(H,61,73)(H,62,69)(H,63,72)(H,64,71)(H,65,68)(H4,55,56,57)/t36-,37-,38-,39-,40-,41-,42-/m0/s1
  InChIKey: UFNWIBYSOUCSGW-FVMQRRFMSA-N
• Cross-matching ID:
  PubChem CID: 75593419
  TTD ID: D0A6FZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dibasic-processing enzyme (Furin)	TTH9WF6	FURIN_HUMAN	Inhibitor	[1]
Neuroendocrine convertase 2 (PCSK2)	TT46F0P	NEC2_HUMAN	Inhibitor	[1]
Proprotein convertase subtilisin/kexin type 6 (PCSK6)	TT75LN9	PCSK6_HUMAN	Inhibitor	[1]
Proprotein convertase subtilisin/kexin type 7 (PCSK7)	TTD30LY	PCSK7_HUMAN	Inhibitor	[1]

References

• [1] Design, synthesis, and structure-activity relationship studies of a potent PACE4 inhibitor. J Med Chem. 2014 Jan 9;57(1):98-109.