General Information of the Compound
| Compound ID |
CP0539424
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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-pentakis(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)-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 |
C170H277N55O48S6
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| Molecular Weight |
4051.825
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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](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/C170H277N55O48S6/c1-12-85(5)127-160(266)208-112(70-126(237)238)150(256)223-132(91(11)233)164(270)221-128(86(6)13-2)165(271)225-64-34-48-123(225)159(265)202-101(43-23-28-58-174)141(247)210-114(74-227)151(257)198-105(47-33-63-190-170(184)185)142(248)214-121-81-277-276-79-119-156(262)200-103(45-31-61-188-168(180)181)137(243)195-102(44-24-29-59-175)144(250)222-131(90(10)232)163(269)217-117(135(241)191-72-125(236)219-129(88(8)230)162(268)218-122(166(272)273)82-279-278-80-120(157(263)220-127)216-154(260)113(73-226)209-134(240)97(176)39-30-60-187-167(178)179)77-274-275-78-118(213-143(249)106(53-54-124(177)235)201-146(252)108(66-92-35-16-14-17-36-92)203-133(239)87(7)193-161(267)130(89(9)231)224-158(121)264)155(261)199-100(42-22-27-57-173)139(245)207-111(69-95-71-186-83-192-95)149(255)212-115(75-228)152(258)197-98(40-20-25-55-171)136(242)194-99(41-21-26-56-172)138(244)205-110(68-94-49-51-96(234)52-50-94)147(253)196-104(46-32-62-189-169(182)183)140(246)204-107(65-84(3)4)145(251)211-116(76-229)153(259)206-109(148(254)215-119)67-93-37-18-15-19-38-93/h14-19,35-38,49-52,71,83-91,97-123,127-132,226-234H,12-13,20-34,39-48,53-70,72-82,171-176H2,1-11H3,(H2,177,235)(H,186,192)(H,191,241)(H,193,267)(H,194,242)(H,195,243)(H,196,253)(H,197,258)(H,198,257)(H,199,261)(H,200,262)(H,201,252)(H,202,265)(H,203,239)(H,204,246)(H,205,244)(H,206,259)(H,207,245)(H,208,266)(H,209,240)(H,210,247)(H,211,251)(H,212,255)(H,213,249)(H,214,248)(H,215,254)(H,216,260)(H,217,269)(H,218,268)(H,219,236)(H,220,263)(H,221,270)(H,222,250)(H,223,256)(H,224,264)(H,237,238)(H,272,273)(H4,178,179,187)(H4,180,181,188)(H4,182,183,189)(H4,184,185,190)/t85-,86-,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-,127-,128-,129-,130-,131-,132-/m0/s1
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| InChIKey |
MNHNQVHNKNMYAI-HMILKZLESA-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