General Information of the Compound
| Compound ID |
CP0366035
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| Compound Name |
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,51,75,87-tetrakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69-tris(3-carbamimidamidopropyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-25-(naphthalen-1-ylmethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid
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| Structure |
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| Formula |
C178H280N54O46S7
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| Molecular Weight |
4136.999
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N
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| InChI |
InChI=1S/C178H280N54O46S7/c1-13-91(5)135-168(271)215-120(75-102-43-31-42-101-41-21-22-44-105(101)102)158(261)230-140(97(11)240)172(275)228-136(92(6)14-2)173(276)232-69-36-53-132(232)167(270)209-109(48-25-29-63-181)148(251)217-123(80-234)159(262)204-113(52-35-68-197-178(191)192)149(252)221-130-87-283-282-85-128-164(267)206-111(50-33-66-195-176(187)188)144(247)202-110(49-26-30-64-182)152(255)229-139(96(10)239)171(274)224-126(143(246)198-78-134(243)226-137(94(8)237)170(273)225-131(174(277)278)88-285-284-86-129(165(268)227-135)223-162(265)122(79-233)216-142(245)106(183)45-32-65-194-175(185)186)83-280-281-84-127(220-150(253)114(58-59-133(184)242)207-154(257)117(72-98-37-17-15-18-38-98)210-141(244)93(7)200-169(272)138(95(9)238)231-166(130)269)163(266)205-108(47-24-28-62-180)146(249)214-121(76-103-77-193-89-199-103)157(260)219-124(81-235)160(263)208-115(60-70-279-12)151(254)201-107(46-23-27-61-179)145(248)212-119(74-100-54-56-104(241)57-55-100)155(258)203-112(51-34-67-196-177(189)190)147(250)211-116(71-90(3)4)153(256)218-125(82-236)161(264)213-118(156(259)222-128)73-99-39-19-16-20-40-99/h15-22,31,37-44,54-57,77,89-97,106-132,135-140,233-241H,13-14,23-30,32-36,45-53,58-76,78-88,179-183H2,1-12H3,(H2,184,242)(H,193,199)(H,198,246)(H,200,272)(H,201,254)(H,202,247)(H,203,258)(H,204,262)(H,205,266)(H,206,267)(H,207,257)(H,208,263)(H,209,270)(H,210,244)(H,211,250)(H,212,248)(H,213,264)(H,214,249)(H,215,271)(H,216,245)(H,217,251)(H,218,256)(H,219,260)(H,220,253)(H,221,252)(H,222,259)(H,223,265)(H,224,274)(H,225,273)(H,226,243)(H,227,268)(H,228,275)(H,229,255)(H,230,261)(H,231,269)(H,277,278)(H4,185,186,194)(H4,187,188,195)(H4,189,190,196)(H4,191,192,197)/t91-,92-,93-,94+,95+,96+,97+,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,135-,136-,137-,138-,139-,140-/m0/s1
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| InChIKey |
XFVIQJLBURBWBV-GVGVCYBQSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02933, Potassium voltage-gated channel subfamily A member 1
Protein ID: PT02298, Potassium voltage-gated channel subfamily A member 3