Drug Information

Drug General Information
Drug ID
D05PRQ
Former ID
DNC013618
Drug Name
CCACSSKWCRDHSRCC
Indication Discovery agent Investigative [529000]
Structure
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2D MOL

3D MOL
Formula
C69H105N27O21S6
Canonical SMILES
CC1C(=O)NC2CSSCC(NC(=O)C3CSSCC(C(=O)N1)NC(=O)C(CSSCC(C(<br />=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CCCNC(=N)<br />N)CO)CC4=CN=CN4)CC(=O)O)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=<br />O)C(NC(=O)C(NC2=O)CO)CO)CCCCN)CC5=CNC6=CC=CC=C65)N)C(=O<br />)N
InChI
1S/C69H105N27O21S6/c1-31-53(103)93-48-27-121-119-25-46(52(72)102)92-67(117)50-29-123-122-26-47(64(114)82-31)94-54(104)35(71)24-118-120-28-49(96-58(108)40(16-32-19-80-36-9-3-2-8-34(32)36)86-55(105)37(10-4-5-13-70)83-62(112)44(22-98)90-63(113)45(23-99)91-66(48)116)65(115)85-38(11-6-14-78-68(73)74)56(106)88-42(18-51(100)101)60(110)87-41(17-33-20-77-30-81-33)59(109)89-43(21-97)61(111)84-39(57(107)95-50)12-7-15-79-69(75)76/h2-3,8-9,19-20,30-31,35,37-50,80,97-99H,4-7,10-18,21-29,70-71H2,1H3,(H2,72,102)(H,77,81)(H,82,114)(H,83,112)(H,84,111)(H,85,115)(H,86,105)(H,87,110)(H,88,106)(H,89,109)(H,90,113)(H,91,116)(H,92,117)(H,93,103)(H,94,104)(H,95,107)(H,96,108)(H,100,101)(H4,73,74,78)(H4,75,76,79)/t31-,35+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+/m1/s1
InChIKey
DSVGHPDROAIMFA-YDQMBMOMSA-N
PubChem Compound ID
44560054
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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