Drug Information

Drug General Information
Drug ID
D0RO2K
Former ID
DNC013614
Drug Name
CCNCSSKWCRDHARCC
Indication Discovery agent Investigative [529000]
Structure
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2D MOL

3D MOL
Formula
C70H106N28O21S6
Canonical SMILES
CC1C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(CSSCC(NC2=O)C(<br />=O)N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O<br />)N3)N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC4=CN=CN4)CC(=O)<br />O)CCCNC(=N)N)CC5=CNC6=CC=CC=C65)CCCCN)CO)CO)CC(=O)N)CCC<br />NC(=N)N
InChI
1S/C70H106N28O21S6/c1-31-54(105)85-38(11-6-14-80-69(75)76)58(109)96-50-29-125-124-26-47-66(117)90-42(18-51(73)101)61(112)98-49(28-123-121-25-46(53(74)104)94-68(50)119)67(118)93-45(23-100)64(115)92-44(22-99)63(114)86-37(10-4-5-13-71)56(107)88-40(16-32-20-82-36-9-3-2-8-34(32)36)60(111)97-48(27-122-120-24-35(72)55(106)95-47)65(116)87-39(12-7-15-81-70(77)78)57(108)91-43(19-52(102)103)62(113)89-41(59(110)84-31)17-33-21-79-30-83-33/h2-3,8-9,20-21,30-31,35,37-50,82,99-100H,4-7,10-19,22-29,71-72H2,1H3,(H2,73,101)(H2,74,104)(H,79,83)(H,84,110)(H,85,105)(H,86,114)(H,87,116)(H,88,107)(H,89,113)(H,90,117)(H,91,108)(H,92,115)(H,93,118)(H,94,119)(H,95,106)(H,96,109)(H,97,111)(H,98,112)(H,102,103)(H4,75,76,80)(H4,77,78,81)/t31-,35-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
InChIKey
ILMKBHRRAVBBMV-CPQFHPGLSA-N
PubChem Compound ID
44560063
Target and Pathway
Target(s) Sodium channel protein type 4 subunit alpha Target Info Inhibitor [529000]
Reactome Interaction between L1 and Ankyrins
References
Ref 529000J Biol Chem. 2007 Oct 19;282(42):30699-706. Epub 2007 Aug 27.Structure/function characterization of micro-conotoxin KIIIA, an analgesic, nearly irreversible blocker of mammalian neuronal sodium channels.
Ref 529000J Biol Chem. 2007 Oct 19;282(42):30699-706. Epub 2007 Aug 27.Structure/function characterization of micro-conotoxin KIIIA, an analgesic, nearly irreversible blocker of mammalian neuronal sodium channels.

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