Details of the Drug

General Information of Drug (ID: DMQLPGA)

• Drug Name: Ac-ICV(5fW)QDWGAHRCT-NH2

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1606.8
  Logarithm of the Partition Coefficient (xlogp); -4.5
  Rotatable Bond Count (rotbonds); 47
  Hydrogen Bond Donor Count (hbonddonor); 23
  Hydrogen Bond Acceptor Count (hbondacc); 24
• Chemical Identifiers:
  Formula: C70H100FN21O18S2
  IUPAC Name: (3S)-4-[[(2S)-5-amino-1-[[(2S)-3-(5-fluoro-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]-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-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=C1C=C(C=C2)F)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/C70H100FN21O18S2/c1-8-33(4)57(69(109)110-7)92-66(106)51(30-112)90-68(108)56(32(2)3)91-64(104)47(21-37-26-79-43-16-15-38(71)22-41(37)43)86-60(100)45(17-18-52(72)94)85-63(103)49(24-54(96)97)88-62(102)46(20-36-25-78-42-13-10-9-12-40(36)42)83-53(95)28-80-58(98)34(5)82-61(101)48(23-39-27-76-31-81-39)87-59(99)44(14-11-19-77-70(74)75)84-65(105)50(29-111)89-67(107)55(73)35(6)93/h9-10,12-13,15-16,22,25-27,31-35,44-51,55-57,78-79,93,111-112H,8,11,14,17-21,23-24,28-30,73H2,1-7H3,(H2,72,94)(H,76,81)(H,80,98)(H,82,101)(H,83,95)(H,84,105)(H,85,103)(H,86,100)(H,87,99)(H,88,102)(H,89,107)(H,90,108)(H,91,104)(H,92,106)(H,96,97)(H4,74,75,77)/t33?,34-,35+,44-,45-,46-,47-,48-,49-,50-,51-,55-,56-,57-/m0/s1
  InChIKey: LNBPPCFNDRANJB-IIMWSTDNSA-N
• Cross-matching ID:
  PubChem CID: 44413817
  TTD ID: D0D3VF

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.