Details of the Drug

General Information of Drug (ID: DMZVJYL)

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
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Investigative [1]
Therapeutic Class
Analgesics
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 4689
Logarithm of the Partition Coefficient (xlogp) -26.6
Rotatable Bond Count (rotbonds) 93
Hydrogen Bond Donor Count (hbonddonor) 68
Hydrogen Bond Acceptor Count (hbondacc) 74
Chemical Identifiers
Formula
C200H312N62O57S6
IUPAC Name
4-amino-5-[[1-[[27-[[1-[2-[[6-amino-1-[[1-[2-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-51,89,95-tris(4-aminobutyl)-7-(2-amino-2-oxoethyl)-36-benzyl-80-butan-2-yl-10,42,45,48-tetrakis(3-carbamimidamidopropyl)-33,60,69-tris(2-carboxyethyl)-19-(carboxymethyl)-39-(hydroxymethyl)-13-(1H-imidazol-4-ylmethyl)-54,92-bis(1H-indol-3-ylmethyl)-63-(2-methylpropyl)-2,5,6a,8,11,14,17,20,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,78,81,87,90,93,96,99-triacontaoxo-4,30-di(propan-2-yl)-2a,3a,24,25,74,75-hexathia-a,3,5a,6,9,12,15,18,21,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,79,82,88,91,94,97-triacontazatetracyclo[55.43.4.222,72.082,86]hexahectan-77-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
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
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
Cross-matching ID
PubChem CID
90489000
TTD ID
D0I8OE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acid-sensing ion channel 1 (ASIC1) TTRJYB6 ASIC1_HUMAN Blocker [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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