Details of the Drug

General Information of Drug (ID: DMDPSBQ)

• Drug Name: Ac-I[CVSQDWGHHRC]T-NH2

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1580.8
  Logarithm of the Partition Coefficient (xlogp); -5.3
  Rotatable Bond Count (rotbonds); 27
  Hydrogen Bond Donor Count (hbonddonor); 24
  Hydrogen Bond Acceptor Count (hbondacc); 24
• Chemical Identifiers:
  Formula: C66H97N23O19S2
  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-carbamimidamidopropyl)-28-(hydroxymethyl)-10,13-bis(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-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)CO)CCC(=O)N)CC(=O)O)CC2=CNC3=CC=CC=C32)CC4=CN=CN4)CC5=CN=CN5)CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)NC(=O)C
  InChI: InChI=1S/C66H97N23O19S2/c1-7-31(4)52(78-33(6)92)65(108)87-47-27-110-109-26-46(63(106)89-53(32(5)91)54(68)97)86-56(99)39(13-10-16-73-66(69)70)80-59(102)43(19-36-23-72-29-77-36)83-58(101)42(18-35-22-71-28-76-35)79-49(94)24-75-55(98)41(17-34-21-74-38-12-9-8-11-37(34)38)82-60(103)44(20-50(95)96)84-57(100)40(14-15-48(67)93)81-61(104)45(25-90)85-64(107)51(30(2)3)88-62(47)105/h8-9,11-12,21-23,28-32,39-47,51-53,74,90-91H,7,10,13-20,24-27H2,1-6H3,(H2,67,93)(H2,68,97)(H,71,76)(H,72,77)(H,75,98)(H,78,92)(H,79,94)(H,80,102)(H,81,104)(H,82,103)(H,83,101)(H,84,100)(H,85,107)(H,86,99)(H,87,108)(H,88,105)(H,89,106)(H,95,96)(H4,69,70,73)/t31-,32+,39-,40-,41-,42-,43+,44+,45+,46-,47-,51-,52-,53-/m0/s1
  InChIKey: HZUYXHSRYLPHAY-PSEHRYLKSA-N
• Cross-matching ID:
  PubChem CID: 91933246
  TTD ID: D0G4VH

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.