Details of the Drug

General Information of Drug (ID: DM351NL)

• Drug Name: Ac-ICV(1MeW)QDWGAHRCT-NH2

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1648.8
  Logarithm of the Partition Coefficient (xlogp); -2.4
  Rotatable Bond Count (rotbonds); 47
  Hydrogen Bond Donor Count (hbonddonor); 23
  Hydrogen Bond Acceptor Count (hbondacc); 24
• Chemical Identifiers:
  Formula: C72H102FN21O19S2
  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-(1-methylindol-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=CN(C2=CC=CC=C21)C)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/C72H102FN21O19S2/c1-9-34(4)58(83-37(7)96)70(111)91-52(31-115)67(108)92-57(33(2)3)69(110)89-48(22-39-29-94(8)53-15-11-10-13-42(39)53)64(105)85-46(18-19-54(74)97)63(104)88-50(25-56(99)100)66(107)87-47(21-38-26-79-44-17-16-40(73)23-43(38)44)61(102)80-28-55(98)82-35(5)60(101)86-49(24-41-27-77-32-81-41)65(106)84-45(14-12-20-78-72(75)76)62(103)90-51(30-114)68(109)93-59(36(6)95)71(112)113/h10-11,13,15-17,23,26-27,29,32-36,45-52,57-59,79,95,114-115H,9,12,14,18-22,24-25,28,30-31H2,1-8H3,(H2,74,97)(H,77,81)(H,80,102)(H,82,98)(H,83,96)(H,84,106)(H,85,105)(H,86,101)(H,87,107)(H,88,104)(H,89,110)(H,90,103)(H,91,111)(H,92,108)(H,93,109)(H,99,100)(H,112,113)(H4,75,76,78)/t34-,35-,36+,45-,46-,47-,48-,49-,50-,51-,52-,57-,58-,59-/m0/s1
  InChIKey: ZTPZPGGQKAOPSL-ULRAUGTQSA-N
• Cross-matching ID:
  PubChem CID: 77280229
  TTD ID: D07VEA

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.