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]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1630.9
Topological Polar Surface Area (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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.
2 Anti-ageing pipeline starts to mature.Nat Rev Drug Discov. 2018 Sep;17(9):609-612.
3 National Cancer Institute Drug Dictionary (drug id 599816).
4 Compstatin: A Complement Inhibitor on its Way to Clinical Application. Adv Exp Med Biol. 2008; 632: 273-292.
5 The first case of COVID-19 treated with the complement C3 inhibitor AMY-101. Clin Immunol. 2020 Jun;215:108450.
6 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
7 Hydrophobic effect and hydrogen bonds account for the improved activity of a complement inhibitor, compstatin. J Med Chem. 2006 Jul 27;49(15):4616-22.