Drug Information

Drug General Information
Drug ID
D0N0KO
Former ID
DNC013612
Drug Name
CCNCSSKWCRDHSRCC
Indication Discovery agent Investigative [529000]
Structure
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2D MOL

3D MOL
Formula
C70H106N28O22S6
Canonical SMILES
C1C(C(=O)NC2CSSCC3C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC<br />(C(=O)NC(C(=O)NC(CSS1)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C<br />(=O)NC(C(=O)N3)CCCNC(=N)N)CO)CC4=CN=CN4)CC(=O)O)CCCNC(=<br />N)N)CC5=CNC6=CC=CC=C65)CCCCN)CO)CO)NC(=O)C(NC2=O)CC(=O)<br />N)C(=O)N)N
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
PubChem Compound ID
44560051
Target and Pathway
Target(s) Sodium channel protein type 4 subunit alpha Target Info Inhibitor [529000]
Voltage-gated sodium channel subunit alpha Nav1.3 Target Info Inhibitor [529000]
Reactome Interaction between L1 and AnkyrinsR-HSA-445095: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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