Details of the Drug

General Information of Drug (ID: DMDFKU3)

• Drug Name: Ac-I[CV(Bpa)QDWGAHRC]T

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1679.9
  Logarithm of the Partition Coefficient (xlogp); -1
  Rotatable Bond Count (rotbonds); 28
  Hydrogen Bond Donor Count (hbonddonor); 22
  Hydrogen Bond Acceptor Count (hbondacc); 24
• Chemical Identifiers:
  Formula: C76H102N20O20S2
  IUPAC Name: (2S,3R)-2-[[(4R,7S,10R,13S,19S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-28-[(4-benzoylphenyl)methyl]-7-(3-carbamimidamidopropyl)-22-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-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(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)CC2=CC=C(C=C2)C(=O)C3=CC=CC=C3)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/C76H102N20O20S2/c1-8-38(4)61(86-41(7)98)74(114)94-56-35-118-117-34-55(72(112)96-62(40(6)97)75(115)116)93-66(106)49(19-14-26-81-76(78)79)87-69(109)53(29-46-32-80-36-84-46)89-64(104)39(5)85-58(100)33-83-65(105)52(28-45-31-82-48-18-13-12-17-47(45)48)90-70(110)54(30-59(101)102)91-67(107)50(24-25-57(77)99)88-68(108)51(92-73(113)60(37(2)3)95-71(56)111)27-42-20-22-44(23-21-42)63(103)43-15-10-9-11-16-43/h9-13,15-18,20-23,31-32,36-40,49-56,60-62,82,97H,8,14,19,24-30,33-35H2,1-7H3,(H2,77,99)(H,80,84)(H,83,105)(H,85,100)(H,86,98)(H,87,109)(H,88,108)(H,89,104)(H,90,110)(H,91,107)(H,92,113)(H,93,106)(H,94,114)(H,95,111)(H,96,112)(H,101,102)(H,115,116)(H4,78,79,81)/t38-,39-,40+,49-,50-,51-,52-,53+,54?,55-,56-,60-,61-,62-/m0/s1
  InChIKey: PWSUDTBGJHZYGB-MPCJNSQXSA-N
• Cross-matching ID:
  PubChem CID: 91933244
  TTD ID: D02AWT

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.