Details of the Drug

General Information of Drug (ID: DM96YR2)

• Drug Name: CCNCSSKWCRAHSRCC
• Synonyms: CHEMBL524475

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1840.2
  Topological Polar Surface Area (xlogp); -9.4
  Rotatable Bond Count (rotbonds); 24
  Hydrogen Bond Donor Count (hbonddonor); 30
  Hydrogen Bond Acceptor Count (hbondacc); 31
• Chemical Identifiers:
  Formula: C69H106N28O20S6
  IUPAC Name: (1R,6R,9S,12S,15S,18S,21S,24R,27S,30S,33S,36S,39R,42R,47R,56R)-47-amino-30-(4-aminobutyl)-42-(2-amino-2-oxoethyl)-9,21-bis(3-carbamimidamidopropyl)-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-18-methyl-8,11,14,17,20,23,26,29,32,35,38,41,44,46,58-pentadecaoxo-3,4,49,50,53,54-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,43,45,57-pentadecazatricyclo[22.20.7.76,39]octapentacontane-56-carboxamide
  Canonical SMILES: C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@@H](C(=O)N[C@@H](CSSC[C@H](NC2=O)C(=O)N)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](CSSC[C@@H](C(=O)N3)N)C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)CC4=CNC5=CC=CC=C54)CCCCN)CO)CO)CC(=O)N)CCCNC(=N)N)CO)CC6=CN=CN6
  InChI: InChI=1S/C69H106N28O20S6/c1-31-53(103)87-41(17-33-20-78-30-82-33)59(109)90-43(21-98)61(111)85-39(12-7-15-80-69(76)77)57(107)95-50-29-123-122-26-47-65(115)89-42(18-51(72)101)60(110)97-49(28-121-119-25-46(52(73)102)93-67(50)117)66(116)92-45(23-100)63(113)91-44(22-99)62(112)84-37(10-4-5-13-70)56(106)88-40(16-32-19-81-36-9-3-2-8-34(32)36)58(108)96-48(27-120-118-24-35(71)54(104)94-47)64(114)86-38(55(105)83-31)11-6-14-79-68(74)75/h2-3,8-9,19-20,30-31,35,37-50,81,98-100H,4-7,10-18,21-29,70-71H2,1H3,(H2,72,101)(H2,73,102)(H,78,82)(H,83,105)(H,84,112)(H,85,111)(H,86,114)(H,87,103)(H,88,106)(H,89,115)(H,90,109)(H,91,113)(H,92,116)(H,93,117)(H,94,104)(H,95,107)(H,96,108)(H,97,110)(H4,74,75,79)(H4,76,77,80)/t31-,35-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
  InChIKey: RFBOHZPDDZVGLQ-CPQFHPGLSA-N
• Cross-matching ID:
  PubChem CID: 44560061
  TTD ID: D01YPT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated sodium channel alpha Nav1.4 (SCN4A)	TT84DRB	SCN4A_HUMAN	Inhibitor	[1]

References

• [1] Structure/function characterization of micro-conotoxin KIIIA, an analgesic, nearly irreversible blocker of mammalian neuronal sodium channels. J Biol Chem. 2007 Oct 19;282(42):30699-706.
• [2] Tolperisone-type drugs inhibit spinal reflexes via blockade of voltage-gated sodium and calcium channels. J Pharmacol Exp Ther. 2005 Dec;315(3):1237-46.
• [3] Oxadiazolylindazole sodium channel modulators are neuroprotective toward hippocampal neurones. J Med Chem. 2009 May 14;52(9):2694-707.
• [4] 3-(4-phenoxyphenyl)pyrazoles: a novel class of sodium channel blockers. J Med Chem. 2004 Mar 11;47(6):1547-52.
• [5] Point mutations in segment I-S6 render voltage-gated Na+ channels resistant to batrachotoxin. Proc Natl Acad Sci U S A. 1998 Mar 3;95(5):2653-8.