Details of the Drug

General Information of Drug (ID: DMY18ET)

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

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1682.8
  Logarithm of the Partition Coefficient (xlogp); -2.7
  Rotatable Bond Count (rotbonds); 29
  Hydrogen Bond Donor Count (hbonddonor); 23
  Hydrogen Bond Acceptor Count (hbondacc); 25
• Chemical Identifiers:
  Formula: C71H104N21O21PS2
  IUPAC Name: 2-[(4R,7S,10R,13S,19S,22R,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-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-28-[(4-phosphonooxyphenyl)methyl]-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)NC(=O)[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)CC2=CN=CN2)C)CC3=CNC4=CC=CC=C43)CC(=O)O)CCC(=O)N)CC5=CC=C(C=C5)OP(=O)(O)O)C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)C
  InChI: InChI=1S/C71H104N21O21PS2/c1-9-35(5)57(59(73)98)92-68(107)51-31-115-116-32-52(90-70(109)58(36(6)10-2)82-38(8)93)67(106)91-56(34(3)4)69(108)88-47(24-39-17-19-42(20-18-39)113-114(110,111)112)64(103)84-46(21-22-53(72)94)63(102)87-50(27-55(96)97)66(105)86-48(25-40-28-78-44-15-12-11-14-43(40)44)61(100)79-30-54(95)81-37(7)60(99)85-49(26-41-29-76-33-80-41)65(104)83-45(62(101)89-51)16-13-23-77-71(74)75/h11-12,14-15,17-20,28-29,33-37,45-52,56-58,78H,9-10,13,16,21-27,30-32H2,1-8H3,(H2,72,94)(H2,73,98)(H,76,80)(H,79,100)(H,81,95)(H,82,93)(H,83,104)(H,84,103)(H,85,99)(H,86,105)(H,87,102)(H,88,108)(H,89,101)(H,90,109)(H,91,106)(H,92,107)(H,96,97)(H4,74,75,77)(H2,110,111,112)/t35-,36-,37-,45-,46-,47-,48-,49+,50+,51-,52-,56-,57-,58-/m0/s1
  InChIKey: GQCVZDSVWSDPKX-FWGFZLTPSA-N
• Cross-matching ID:
  PubChem CID: 91933247
  TTD ID: D0T0PR

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.