General Information of the Compound
| Compound ID |
CP0101245
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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]-2a,4,54,69-tetrakis(3-carbamimidamidopropyl)-25-(carboxymethyl)-22,39,48-tris[(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)-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 |
C171H279N57O47S7
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| Molecular Weight |
4109.934
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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](CCCNC(N)=N)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](CC(O)=O)NC1=O)[C@@H](C)O)[C@@H](C)CC)[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/C171H279N57O47S7/c1-12-86(5)128-161(269)212-113(71-127(239)240)151(259)227-132(91(10)235)164(272)225-129(87(6)13-2)165(273)228-64-33-47-124(228)160(268)206-100(41-22-26-57-174)141(249)214-115(75-230)152(260)200-105(46-32-63-193-171(186)187)142(250)217-119-79-279-280-81-121-158(266)203-103(44-30-61-191-169(182)183)137(245)198-101(42-23-27-58-175)145(253)226-131(90(9)234)163(271)221-118(135(243)194-73-126(238)223-130(89(8)233)162(270)222-123(166(274)275)83-282-281-82-122(159(267)224-128)220-155(263)114(74-229)213-134(242)97(176)38-28-59-189-167(178)179)78-277-278-80-120(218-143(251)106(52-53-125(177)237)204-147(255)109(67-92-34-16-14-17-35-92)207-133(241)88(7)196-136(244)102(202-157(119)265)43-29-60-190-168(180)181)156(264)201-99(40-21-25-56-173)139(247)211-112(70-95-72-188-84-195-95)150(258)216-116(76-231)153(261)205-107(54-65-276-11)144(252)197-98(39-20-24-55-172)138(246)209-111(69-94-48-50-96(236)51-49-94)148(256)199-104(45-31-62-192-170(184)185)140(248)208-108(66-85(3)4)146(254)215-117(77-232)154(262)210-110(149(257)219-121)68-93-36-18-15-19-37-93/h14-19,34-37,48-51,72,84-91,97-124,128-132,229-236H,12-13,20-33,38-47,52-71,73-83,172-176H2,1-11H3,(H2,177,237)(H,188,195)(H,194,243)(H,196,244)(H,197,252)(H,198,245)(H,199,256)(H,200,260)(H,201,264)(H,202,265)(H,203,266)(H,204,255)(H,205,261)(H,206,268)(H,207,241)(H,208,248)(H,209,246)(H,210,262)(H,211,247)(H,212,269)(H,213,242)(H,214,249)(H,215,254)(H,216,258)(H,217,250)(H,218,251)(H,219,257)(H,220,263)(H,221,271)(H,222,270)(H,223,238)(H,224,267)(H,225,272)(H,226,253)(H,227,259)(H,239,240)(H,274,275)(H4,178,179,189)(H4,180,181,190)(H4,182,183,191)(H4,184,185,192)(H4,186,187,193)/t86-,87-,88-,89+,90+,91+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,128-,129-,130-,131-,132-/m0/s1
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| InChIKey |
XSNNIJZCKAVDAK-SGZZZNMVSA-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