Details of the Drug

General Information of Drug (ID: DMFLA5T)

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

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1630.9
  Logarithm of the Partition Coefficient (xlogp); -2
  Rotatable Bond Count (rotbonds); 25
  Hydrogen Bond Donor Count (hbonddonor); 22
  Hydrogen Bond Acceptor Count (hbondacc); 23
• Chemical Identifiers:
  Formula: C71H99N21O18S3
  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-(1-benzothiophen-3-yl)-7-(3-carbamimidamidopropyl)-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13,28-dimethyl-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@](NC(=O)[C@@H](NC1=O)C(C)C)(C)C2=CSC3=CC=CC=C32)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/C71H99N21O18S3/c1-9-34(4)56(82-37(7)94)67(108)88-50-31-113-112-30-49(66(107)91-57(36(6)93)58(73)99)87-61(102)44(18-14-22-77-70(74)75)83-63(104)47(24-39-27-76-32-80-39)84-59(100)35(5)81-53(96)28-79-60(101)46(23-38-26-78-43-17-12-10-15-40(38)43)85-64(105)48(25-54(97)98)86-62(103)45(20-21-52(72)95)89-69(110)71(8,42-29-111-51-19-13-11-16-41(42)51)92-68(109)55(33(2)3)90-65(50)106/h10-13,15-17,19,26-27,29,32-36,44-50,55-57,78,93H,9,14,18,20-25,28,30-31H2,1-8H3,(H2,72,95)(H2,73,99)(H,76,80)(H,79,101)(H,81,96)(H,82,94)(H,83,104)(H,84,100)(H,85,105)(H,86,103)(H,87,102)(H,88,108)(H,89,110)(H,90,106)(H,91,107)(H,92,109)(H,97,98)(H4,74,75,77)/t34-,35-,36+,44-,45-,46-,47+,48+,49-,50-,55-,56-,57-,71-/m0/s1
  InChIKey: OCTUQYZUSWCCJV-NWJDZPOUSA-N
• Cross-matching ID:
  PubChem CID: 91933234
  TTD ID: D01ZRJ

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.