Details of the Drug

General Information of Drug (ID: DMUQ390)

• Drug Name: Murepavadin
• Synonyms: UNII-0D02GRY87Z; 0D02GRY87Z; 944252-63-5; Murepavadin [INN]; Murepavadin [USAN:INN]; Murepavadin (USAN/INN); CHEMBL3946483; Cyclo(L-alanyl-L-seryl-D-prolyl-L-prolyl-L-threonyl-L-tryptophyl-L-isoleucyl-(2S)-2,4-diaminobutanoyl-L-ornithyl-(2R)-2,4-diaminobutanoyl-(2S)-2,4-diaminobutanoyl-L-tryptophyl-(2S)-2,4-diaminobutanoyl-(2S)-2,4-diaminobutanoyl); RO7033877; D10957

Indication

Disease Entry	ICD 11	Status	REF
Ventilator-associated pneumonia	PK81.0	Phase 3	[1]

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1553.8
  Logarithm of the Partition Coefficient (xlogp); -4.1
  Rotatable Bond Count (rotbonds); 21
  Hydrogen Bond Donor Count (hbonddonor); 22
  Hydrogen Bond Acceptor Count (hbondacc); 22
• Chemical Identifiers:
  Formula: C73H112N22O16
  IUPAC Name: (3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-15,18,24,27,33-pentakis(2-aminoethyl)-30-(3-aminopropyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontane-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecone
  Canonical SMILES: CC[C@H](C)[C@H]1C(=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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC4=CNC5=CC=CC=C54)[C@@H](C)O)CO)C)CCN)CCN)CC6=CNC7=CC=CC=C76)CCN)CCN)CCCN)CCN
  InChI: InChI=1S/C73H112N22O16/c1-5-38(2)58-70(108)88-52(24-30-79)65(103)83-47(17-10-25-74)62(100)85-49(21-27-76)63(101)86-51(23-29-78)66(104)89-53(33-41-35-80-45-15-8-6-13-43(41)45)67(105)87-50(22-28-77)64(102)84-48(20-26-75)61(99)82-39(3)60(98)91-55(37-96)72(110)95-32-12-19-57(95)73(111)94-31-11-18-56(94)69(107)93-59(40(4)97)71(109)90-54(68(106)92-58)34-42-36-81-46-16-9-7-14-44(42)46/h6-9,13-16,35-36,38-40,47-59,80-81,96-97H,5,10-12,17-34,37,74-79H2,1-4H3,(H,82,99)(H,83,103)(H,84,102)(H,85,100)(H,86,101)(H,87,105)(H,88,108)(H,89,104)(H,90,109)(H,91,98)(H,92,106)(H,93,107)/t38-,39-,40+,47-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57+,58-,59-/m0/s1
  InChIKey: RIDRXGOBXZLKHZ-NZUANIILSA-N
• Cross-matching ID:
  PubChem CID: 91824766
  CAS Number: 944252-63-5
  UNII: 0D02GRY87Z
  DrugBank ID: DB14777
  TTD ID: D00IVF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Pseudomonas LPS-assembly protein LptD (Pseudo lptD)	TTJZ7GF	LPTD_PSEAE	Antagonist	[1]

References

• [1] Anti-ageing pipeline starts to mature.Nat Rev Drug Discov. 2018 Sep;17(9):609-612.