Details of the Drug

General Information of Drug (ID: DM3Q5SU)

• Drug Name: Ac-I[CVYQDWGAHRC]T-NH2

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1590.8
  Logarithm of the Partition Coefficient (xlogp); -3.7
  Rotatable Bond Count (rotbonds); 25
  Hydrogen Bond Donor Count (hbonddonor); 22
  Hydrogen Bond Acceptor Count (hbondacc); 23
• Chemical Identifiers:
  Formula: C69H99N21O19S2
  IUPAC Name: 2-[(4R,7S,10R,13S,19S,22R,25S,28R,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)-7-[3-(diaminomethylideneamino)propyl]-28-[(4-hydroxyphenyl)methyl]-10-(1H-imidazol-4-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)O)CCC(=O)N)CC(=O)O)CC3=CNC4=CC=CC=C43)C)CC5=CNC=N5)CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)NC(=O)C
  InChI: InChI=1S/C69H99N21O19S2/c1-8-33(4)55(80-36(7)92)68(109)88-50-30-111-110-29-49(66(107)90-56(35(6)91)57(71)98)87-60(101)43(14-11-21-75-69(72)73)81-63(104)47(24-39-27-74-31-78-39)83-58(99)34(5)79-52(95)28-77-59(100)46(23-38-26-76-42-13-10-9-12-41(38)42)84-64(105)48(25-53(96)97)85-61(102)44(19-20-51(70)94)82-62(103)45(22-37-15-17-40(93)18-16-37)86-67(108)54(32(2)3)89-65(50)106/h9-10,12-13,15-18,26-27,31-35,43-50,54-56,76,91,93H,8,11,14,19-25,28-30H2,1-7H3,(H2,70,94)(H2,71,98)(H,74,78)(H,77,100)(H,79,95)(H,80,92)(H,81,104)(H,82,103)(H,83,99)(H,84,105)(H,85,102)(H,86,108)(H,87,101)(H,88,109)(H,89,106)(H,90,107)(H,96,97)(H4,72,73,75)/t33-,34-,35+,43-,44-,45+,46-,47+,48+,49-,50-,54-,55-,56-/m0/s1
  InChIKey: PQVLDHFPSLWLQN-VEMXNSRSSA-N
• Cross-matching ID:
  PubChem CID: 44388582
  TTD ID: D0V0RO

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.