Drug Information

Drug General Information

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Drug ID

D0I8OE

Former ID

DNC001569

Drug Name

PcTx1

Synonyms

CIGUATOXIN; Ciguatoxin 1; Ciguatoxin CTX 1; Pacific ciguatoxin 1; CTX 1; P-CTX 1; UNII-2UKQ3B7696; HSDB 7241; 11050-21-8; 2UKQ3B7696; Pacific ciguatoxin-1; P-CTX-1; Ciguatoxins; Ciguatoxin CTX1B; Ciguatoxin I; Ciguatoxin 1B; SCHEMBL13303026; DTXSID3042637; NOCAS_42637; CHEBI:36467; LS-53705; C16762

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Drug Type

Small molecular drug

Indication

Pain [ICD-11: MG30-MG3Z]

Investigative

[1]

Therapeutic Class

Analgesics

Structure

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2D MOL

Formula

C200H312N62O57S6

Canonical SMILES

CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC3CSSCC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)N)C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N4)CCC(=O)O)CC(C)C)CCC(=O)O)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC3=O)C(C)C)CC(=O)N)CCCNC(=N)N)CC5=CNC=N5)CC(=O)O)C(=O)NC(C(C)C)C(=O)N6CCCC6C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N7CCCC7C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)O)C(C)C)CCC(=O)O)CC8=CC=CC=C8)CO)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCCN)CC9=CNC1=CC=CC=C19)CCCCN)CC1=CNC2=CC=CC=C21)CCCCN

InChI

1S/C200H312N62O57S6/c1-13-102(10)157-194(316)261-74-36-54-142(261)189(311)239-116(46-23-28-66-203)167(289)244-128(78-106-84-221-112-42-19-17-40-109(106)112)176(298)230-114(44-21-26-64-201)161(283)223-89-147(269)229-135-91-320-321-93-137-183(305)245-129(79-107-85-222-113-43-20-18-41-110(107)113)177(299)234-115(45-22-27-65-202)164(286)231-119(49-31-69-217-197(208)209)165(287)232-120(50-32-70-218-198(210)211)166(288)233-122(52-34-72-220-200(214)215)169(291)248-134(90-263)181(303)243-127(77-105-38-15-14-16-39-105)175(297)238-125(59-63-151(276)277)173(295)254-155(100(6)7)192(314)253-140(186(308)256-156(101(8)9)193(315)260-73-35-53-141(260)188(310)240-117(47-24-29-67-204)171(293)258-158(103(11)264)195(317)262-75-37-55-143(262)190(312)241-118(48-25-30-68-205)172(294)259-159(104(12)265)196(318)319)96-325-323-94-138(250-179(301)132(82-152(278)279)228-146(268)88-225-163(285)130(80-108-86-216-97-226-108)246-168(290)121(51-33-71-219-199(212)213)235-178(300)131(81-144(207)266)247-191(313)154(99(4)5)255-185(135)307)184(306)252-136(92-322-324-95-139(187(309)257-157)251-180(302)133(83-153(280)281)242-160(282)111(206)56-60-148(270)271)182(304)236-123(57-61-149(272)273)162(284)224-87-145(267)227-126(76-98(2)3)174(296)237-124(170(292)249-137)58-62-150(274)275/h14-20,38-43,84-86,97-104,111,114-143,154-159,221-222,263-265H,13,21-37,44-83,87-96,201-206H2,1-12H3,(H2,207,266)(H,216,226)(H,223,283)(H,224,284)(H,225,285)(H,227,267)(H,228,268)(H,229,269)(H,230,298)(H,231,286)(H,232,287)(H,233,288)(H,234,299)(H,235,300)(H,236,304)(H,237,296)(H,238,297)(H,239,311)(H,240,310)(H,241,312)(H,242,282)(H,243,303)(H,244,289)(H,245,305)(H,246,290)(H,247,313)(H,248,291)(H,249,292)(H,250,301)(H,251,302)(H,252,306)(H,253,314)(H,254,295)(H,255,307)(H,256,308)(H,257,309)(H,258,293)(H,259,294)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,318,319)(H4,208,209,217)(H4,210,211,218)(H4,212,213,219)(H4,214,215,220)

InChIKey

LICLJUGDURFZIM-UHFFFAOYSA-N

PubChem Compound ID

90489000

PubChem Substance ID

7980193, 11056444, 14718069, 16703122, 39341022, 49903632, 56311680, 56314555, 57359437, 80417180, 96023286, 134224229, 135152282, 137002782, 140889185, 198949868, 238300759

Target and Pathway

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Target(s)

Acid-sensing ion channel 1 (ASIC1)

Target Info

Blocker

[2], [3]

KEGG Pathway

Inflammatory mediator regulation of TRP channels

Reactome

Stimuli-sensing channels

WikiPathways

Iron uptake and transport

References

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REF 1

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. (Ligand id: 4292).

REF 2

Challenges in analgesic drug development. Clin Pharmacol Ther. 2009 Oct;86(4):447-50.

REF 3

Peptides inhibitors of acid-sensing ion channels. Toxicon. 2007 Feb;49(2):271-84.

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