Details of the Drug

General Information of Drug (ID: DMZG46O)

• Drug Name: Ac-I[CV(Bpa)QDWGAHRC]T-NH2

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1678.9
  Logarithm of the Partition Coefficient (xlogp); -1.6
  Rotatable Bond Count (rotbonds); 28
  Hydrogen Bond Donor Count (hbonddonor); 22
  Hydrogen Bond Acceptor Count (hbondacc); 23
• Chemical Identifiers:
  Formula: C76H103N21O19S2
  IUPAC Name: 2-[(4R,7S,10R,13S,19S,22R,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-28-[(4-benzoylphenyl)methyl]-7-(3-carbamimidamidopropyl)-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-decazacyclopentatriacont-22-yl]acetic 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@H](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)N)NC(=O)C
  InChI: InChI=1S/C76H103N21O19S2/c1-8-38(4)61(87-41(7)99)75(116)95-56-35-118-117-34-55(73(114)97-62(40(6)98)64(78)105)94-67(108)49(19-14-26-82-76(79)80)88-70(111)53(29-46-32-81-36-85-46)90-65(106)39(5)86-58(101)33-84-66(107)52(28-45-31-83-48-18-13-12-17-47(45)48)91-71(112)54(30-59(102)103)92-68(109)50(24-25-57(77)100)89-69(110)51(93-74(115)60(37(2)3)96-72(56)113)27-42-20-22-44(23-21-42)63(104)43-15-10-9-11-16-43/h9-13,15-18,20-23,31-32,36-40,49-56,60-62,83,98H,8,14,19,24-30,33-35H2,1-7H3,(H2,77,100)(H2,78,105)(H,81,85)(H,84,107)(H,86,101)(H,87,99)(H,88,111)(H,89,110)(H,90,106)(H,91,112)(H,92,109)(H,93,115)(H,94,108)(H,95,116)(H,96,113)(H,97,114)(H,102,103)(H4,79,80,82)/t38-,39-,40+,49-,50-,51-,52-,53+,54+,55-,56-,60-,61-,62-/m0/s1
  InChIKey: WGQRWXBFHFOWBH-SORWEXASSA-N
• Cross-matching ID:
  PubChem CID: 91933235
  TTD ID: D0J3BV

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.