Details of the Drug

General Information of Drug (ID: DMPSI26)

• Drug Name: Ac-ICVWQDWGAHRCT-NH2

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1588.8
  Logarithm of the Partition Coefficient (xlogp); -4.6
  Rotatable Bond Count (rotbonds); 47
  Hydrogen Bond Donor Count (hbonddonor); 23
  Hydrogen Bond Acceptor Count (hbondacc); 23
• Chemical Identifiers:
  Formula: C70H101N21O18S2
  IUPAC Name: (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-5-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
  Canonical SMILES: CCC(C)[C@@H](C(=O)OC)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC5=CNC=N5)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N
  InChI: InChI=1S/C70H101N21O18S2/c1-8-34(4)57(69(108)109-7)91-66(105)51(31-111)89-68(107)56(33(2)3)90-64(103)47(23-38-27-78-43-17-12-10-15-41(38)43)85-60(99)45(19-20-52(71)93)84-63(102)49(25-54(95)96)87-62(101)46(22-37-26-77-42-16-11-9-14-40(37)42)82-53(94)29-79-58(97)35(5)81-61(100)48(24-39-28-75-32-80-39)86-59(98)44(18-13-21-76-70(73)74)83-65(104)50(30-110)88-67(106)55(72)36(6)92/h9-12,14-17,26-28,32-36,44-51,55-57,77-78,92,110-111H,8,13,18-25,29-31,72H2,1-7H3,(H2,71,93)(H,75,80)(H,79,97)(H,81,100)(H,82,94)(H,83,104)(H,84,102)(H,85,99)(H,86,98)(H,87,101)(H,88,106)(H,89,107)(H,90,103)(H,91,105)(H,95,96)(H4,73,74,76)/t34?,35-,36+,44-,45-,46-,47-,48-,49-,50-,51-,55-,56-,57-/m0/s1
  InChIKey: UQCBIVMMKZHRCG-CREZQNEJSA-N
• Cross-matching ID:
  PubChem CID: 44413816
  TTD ID: D01DQT

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.