General Information of the Compound
| Compound ID |
CP0334809
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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)-96-benzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69-tris(3-carbamimidamidopropyl)-25-(carboxymethyl)-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)-60-(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 |
C173H276N54O48S7
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| Molecular Weight |
4104.91
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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](Cc4cccc5ccccc45)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@@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/C173H276N54O48S7/c1-13-86(5)130-163(268)210-115(71-129(239)240)153(258)225-135(92(11)235)167(272)223-131(87(6)14-2)168(273)227-64-33-48-126(227)162(267)204-103(43-22-26-58-176)143(248)212-117(75-229)154(259)199-107(47-32-63-192-173(186)187)144(249)216-124-82-280-279-80-122-159(264)201-105(45-30-61-190-171(182)183)139(244)197-104(44-23-27-59-177)147(252)224-134(91(10)234)166(271)219-120(138(243)193-73-128(238)221-132(89(8)232)165(270)220-125(169(274)275)83-282-281-81-123(160(265)222-130)218-157(262)116(74-228)211-137(242)100(178)40-29-60-189-170(180)181)78-277-278-79-121(215-145(250)108(53-54-127(179)237)202-149(254)111(67-93-34-16-15-17-35-93)205-136(241)88(7)195-164(269)133(90(9)233)226-161(124)266)158(263)200-102(42-21-25-57-175)141(246)209-114(70-97-72-188-84-194-97)152(257)214-118(76-230)155(260)203-109(55-65-276-12)146(251)196-101(41-20-24-56-174)140(245)207-112(68-94-49-51-98(236)52-50-94)150(255)198-106(46-31-62-191-172(184)185)142(247)206-110(66-85(3)4)148(253)213-119(77-231)156(261)208-113(151(256)217-122)69-96-38-28-37-95-36-18-19-39-99(95)96/h15-19,28,34-39,49-52,72,84-92,100-126,130-135,228-236H,13-14,20-27,29-33,40-48,53-71,73-83,174-178H2,1-12H3,(H2,179,237)(H,188,194)(H,193,243)(H,195,269)(H,196,251)(H,197,244)(H,198,255)(H,199,259)(H,200,263)(H,201,264)(H,202,254)(H,203,260)(H,204,267)(H,205,241)(H,206,247)(H,207,245)(H,208,261)(H,209,246)(H,210,268)(H,211,242)(H,212,248)(H,213,253)(H,214,257)(H,215,250)(H,216,249)(H,217,256)(H,218,262)(H,219,271)(H,220,270)(H,221,238)(H,222,265)(H,223,272)(H,224,252)(H,225,258)(H,226,266)(H,239,240)(H,274,275)(H4,180,181,189)(H4,182,183,190)(H4,184,185,191)(H4,186,187,192)/t86-,87-,88-,89+,90+,91+,92+,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-,125-,126-,130-,131-,132-,133-,134-,135-/m0/s1
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| InChIKey |
YRMNNNMNSFWNIR-WTCCYAASSA-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