Details of the Drug

General Information of Drug (ID: DMBGHTW)

• Drug Name: CCNCSSKWCRDHSRCC

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1884.2
  Topological Polar Surface Area (xlogp); -13.3
  Rotatable Bond Count (rotbonds); 24
  Hydrogen Bond Donor Count (hbonddonor); 29
  Hydrogen Bond Acceptor Count (hbondacc); 33
• Chemical Identifiers:
  Formula: C70H106N28O22S6
  IUPAC Name: 2-[(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)-56-carbamoyl-9,21-bis[3-(diaminomethylideneamino)propyl]-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-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]octapentacontan-18-yl]acetic acid
  Canonical SMILES: C1[C@@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@@H](CSSC[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](CSS1)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)N3)CCCN=C(N)N)CO)CC4=CN=CN4)CC(=O)O)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)CCCCN)CO)CO)NC(=O)[C@H](NC2=O)CC(=O)N)C(=O)N)N
  InChI: InChI=1S/C70H106N28O22S6/c71-12-4-3-9-36-55(107)87-39(15-31-19-82-35-8-2-1-7-33(31)35)58(110)97-48-27-123-121-24-34(72)54(106)95-47-26-125-126-29-50(68(120)94-46(53(74)105)25-122-124-28-49(98-60(112)41(17-51(73)102)89-66(47)118)67(119)93-45(23-101)64(116)92-44(22-100)63(115)84-36)96-57(109)38(11-6-14-81-70(77)78)85-62(114)43(21-99)91-59(111)40(16-32-20-79-30-83-32)88-61(113)42(18-52(103)104)90-56(108)37(86-65(48)117)10-5-13-80-69(75)76/h1-2,7-8,19-20,30,34,36-50,82,99-101H,3-6,9-18,21-29,71-72H2,(H2,73,102)(H2,74,105)(H,79,83)(H,84,115)(H,85,114)(H,86,117)(H,87,107)(H,88,113)(H,89,118)(H,90,108)(H,91,111)(H,92,116)(H,93,119)(H,94,120)(H,95,106)(H,96,109)(H,97,110)(H,98,112)(H,103,104)(H4,75,76,80)(H4,77,78,81)/t34-,36-,37-,38-,39-,40-,41+,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
  InChIKey: PRXVBAUMWHTDJW-HEDOAMBMSA-N
• Cross-matching ID:
  PubChem CID: 91935560
  TTD ID: D0N0KO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated sodium channel alpha Nav1.3 (SCN3A)	TTAXZ0K	SCN3A_HUMAN	Inhibitor	[1]
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.
• [6] Synthesis and pharmacological evaluation of phenylacetamides as sodium-channel blockers. J Med Chem. 1994 Jan 21;37(2):268-74.
• [7] Sodium channel blockers: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015 Mar;25(3):279-90.
• [8] Synthesis and structure-activity relationships of 6,7-benzomorphan derivatives as use-dependent sodium channel blockers for the treatment of stroke. J Med Chem. 2002 Aug 15;45(17):3755-64.
• [9] Discovery of (2S)-1-(4-amino-2,3,5- trimethylphenoxy)-3-[4-[4-(4- fluorobenzyl)phenyl]-1-piperazinyl]-2-propanol dimethanesulfonate (SUN N8075): a ... J Med Chem. 2000 Sep 7;43(18):3372-6.
• [10] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 580).