General Information of the Compound
| Compound ID |
CP0338566
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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)-10,51,75,78,87,93-hexakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-60,96-dibenzyl-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)-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 |
C171H281N55O47S6
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| Molecular Weight |
4051.869
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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](CCCCN)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](CCCCN)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/C171H281N55O47S6/c1-12-87(5)128-161(266)209-114(72-127(237)238)151(256)224-133(93(11)234)165(270)222-129(88(6)13-2)166(271)226-66-36-51-125(226)160(265)203-104(46-24-30-60-176)142(247)211-116(76-228)152(257)200-108(50-35-65-191-171(185)186)144(249)215-123-83-277-276-81-121-157(262)202-106(48-33-63-189-169(181)182)138(243)196-105(47-25-31-61-177)145(250)223-132(92(10)233)164(269)218-119(136(241)192-74-126(236)220-130(90(8)231)163(268)219-124(167(272)273)84-279-278-82-122(158(263)221-128)217-155(260)115(75-227)210-135(240)99(178)41-32-62-188-168(179)180)79-274-275-80-120(214-143(248)103(45-23-29-59-175)197-147(252)110(68-94-37-16-14-17-38-94)204-134(239)89(7)194-162(267)131(91(9)232)225-159(123)264)156(261)201-102(44-22-28-58-174)140(245)208-113(71-97-73-187-85-193-97)150(255)213-117(77-229)153(258)199-100(42-20-26-56-172)137(242)195-101(43-21-27-57-173)139(244)206-112(70-96-52-54-98(235)55-53-96)148(253)198-107(49-34-64-190-170(183)184)141(246)205-109(67-86(3)4)146(251)212-118(78-230)154(259)207-111(149(254)216-121)69-95-39-18-15-19-40-95/h14-19,37-40,52-55,73,85-93,99-125,128-133,227-235H,12-13,20-36,41-51,56-72,74-84,172-178H2,1-11H3,(H,187,193)(H,192,241)(H,194,267)(H,195,242)(H,196,243)(H,197,252)(H,198,253)(H,199,258)(H,200,257)(H,201,261)(H,202,262)(H,203,265)(H,204,239)(H,205,246)(H,206,244)(H,207,259)(H,208,245)(H,209,266)(H,210,240)(H,211,247)(H,212,251)(H,213,255)(H,214,248)(H,215,249)(H,216,254)(H,217,260)(H,218,269)(H,219,268)(H,220,236)(H,221,263)(H,222,270)(H,223,250)(H,224,256)(H,225,264)(H,237,238)(H,272,273)(H4,179,180,188)(H4,181,182,189)(H4,183,184,190)(H4,185,186,191)/t87-,88-,89-,90+,91+,92+,93+,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-,125-,128-,129-,130-,131-,132-,133-/m0/s1
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| InChIKey |
VVHJIAHVQAXXRH-UYJCGHJYSA-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