Details of the Drug

General Information of Drug (ID: DMPK9LG)

• Drug Name: Ac-ICVWQD(5fW)GAHRCT-NH2

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1634.8
  Logarithm of the Partition Coefficient (xlogp); -2.3
  Rotatable Bond Count (rotbonds); 47
  Hydrogen Bond Donor Count (hbonddonor); 24
  Hydrogen Bond Acceptor Count (hbondacc); 24
• Chemical Identifiers:
  Formula: C71H100FN21O19S2
  IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
  Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CNC4=C3C=C(C=C4)F)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC5=CN=CN5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)C
  InChI: InChI=1S/C71H100FN21O19S2/c1-8-33(4)57(83-36(7)95)69(110)91-52(30-114)66(107)92-56(32(2)3)68(109)89-48(20-37-25-78-43-13-10-9-12-41(37)43)63(104)85-46(17-18-53(73)96)62(103)88-50(24-55(98)99)65(106)87-47(21-38-26-79-44-16-15-39(72)22-42(38)44)60(101)80-28-54(97)82-34(5)59(100)86-49(23-40-27-76-31-81-40)64(105)84-45(14-11-19-77-71(74)75)61(102)90-51(29-113)67(108)93-58(35(6)94)70(111)112/h9-10,12-13,15-16,22,25-27,31-35,45-52,56-58,78-79,94,113-114H,8,11,14,17-21,23-24,28-30H2,1-7H3,(H2,73,96)(H,76,81)(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)(H4,74,75,77)/t33-,34-,35+,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-,58-/m0/s1
  InChIKey: KSDNMEGNCSHTNC-MZUDAGKNSA-N
• Cross-matching ID:
  PubChem CID: 77280228
  TTD ID: D0T7CN

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] Hydrophobic effect and hydrogen bonds account for the improved activity of a complement inhibitor, compstatin. J Med Chem. 2006 Jul 27;49(15):4616-22.