Details of the Drug

General Information of Drug (ID: DM20PEO)

• Drug Name: Ac-I[CV(2Nal)QDWGAHRC]T

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1625.8
  Logarithm of the Partition Coefficient (xlogp); -1
  Rotatable Bond Count (rotbonds); 26
  Hydrogen Bond Donor Count (hbonddonor); 22
  Hydrogen Bond Acceptor Count (hbondacc); 23
• Chemical Identifiers:
  Formula: C73H100N20O19S2
  IUPAC Name: (2S,3R)-2-[[(4R,7S,10R,13S,19S,22R,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-22-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-28-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid
  Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)CC2=CC3=CC=CC=C3C=C2)CCC(=O)N)CC(=O)O)CC4=CNC5=CC=CC=C54)C)CC6=CN=CN6)CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)C
  InChI: InChI=1S/C73H100N20O19S2/c1-8-36(4)59(83-39(7)95)71(110)91-54-33-114-113-32-53(69(108)93-60(38(6)94)72(111)112)90-63(102)47(18-13-23-78-73(75)76)84-66(105)51(27-44-30-77-34-81-44)86-61(100)37(5)82-56(97)31-80-62(101)50(26-43-29-79-46-17-12-11-16-45(43)46)87-67(106)52(28-57(98)99)88-64(103)48(21-22-55(74)96)85-65(104)49(89-70(109)58(35(2)3)92-68(54)107)25-40-19-20-41-14-9-10-15-42(41)24-40/h9-12,14-17,19-20,24,29-30,34-38,47-54,58-60,79,94H,8,13,18,21-23,25-28,31-33H2,1-7H3,(H2,74,96)(H,77,81)(H,80,101)(H,82,97)(H,83,95)(H,84,105)(H,85,104)(H,86,100)(H,87,106)(H,88,103)(H,89,109)(H,90,102)(H,91,110)(H,92,107)(H,93,108)(H,98,99)(H,111,112)(H4,75,76,78)/t36-,37-,38+,47-,48-,49-,50-,51+,52+,53-,54-,58-,59-,60-/m0/s1
  InChIKey: UCWQZBKPQJMNPR-UZUHPOSNSA-N
• Cross-matching ID:
  PubChem CID: 91933249
  TTD ID: D05LJY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Complement C3 (CO3)	TTJGY7A	CO3_HUMAN	Inhibitor	[1]

References

• [1] Design and NMR characterization of active analogues of compstatin containing non-natural amino acids. J Med Chem. 2005 Jan 13;48(1):274-86.