Drug Information

Drug General Information
Drug ID
D01YPT
Former ID
DNC013615
Drug Name
CCNCSSKWCRAHSRCC
Indication Discovery agent Investigative [529000]
Structure
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2D MOL

3D MOL
Formula
C69H106N28O20S6
Canonical SMILES
CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)N<br />C(CSSCC(NC2=O)C(=O)N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(<br />=O)NC(CSSCC(C(=O)N3)N)C(=O)NC(C(=O)N1)CCCNC(=N)N)CC4=CN<br />C5=CC=CC=C54)CCCCN)CO)CO)CC(=O)N)CCCNC(=N)N)CO)CC6=CN=C<br />N6
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
PubChem Compound ID
44560061
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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