Details of the Drug

General Information of Drug (ID: DMQEL1W)

• Drug Name: US9266828, C
• Synonyms: CHEMBL3951979; SCHEMBL15289221; BDBM207840; US9266828, C
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 668.8
  Logarithm of the Partition Coefficient (xlogp); -0.8
  Rotatable Bond Count (rotbonds); 17
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C31H45FN12O4
  IUPAC Name: (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoyl-2-fluorophenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
  Canonical SMILES: CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)N=C(N)N)C(=O)NCC2=C(C=C(C=C2)C(=N)N)F)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C
  InChI: InChI=1S/C31H45FN12O4/c1-16(2)25(44-28(47)23(41-17(3)45)5-4-12-39-30(35)36)29(48)43-24(13-18-6-10-21(11-7-18)42-31(37)38)27(46)40-15-20-9-8-19(26(33)34)14-22(20)32/h6-11,14,16,23-25H,4-5,12-13,15H2,1-3H3,(H3,33,34)(H,40,46)(H,41,45)(H,43,48)(H,44,47)(H4,35,36,39)(H4,37,38,42)/t23-,24-,25-/m0/s1
  InChIKey: HYFZTDZJLMLSBP-SDHOMARFSA-N
• Cross-matching ID:
  PubChem CID: 71735826
  TTD ID: D0R9MA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dibasic-processing enzyme (Furin)	TTH9WF6	FURIN_HUMAN	Inhibitor	[1]

References

• [1] Inhibitors of Furin and other pro-protein convertases. US9266828.