General Information of the Compound
| Compound ID |
CP0385818
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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)-10,51,75,87,93-pentakis(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)-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 |
C170H278N54O47S7
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| Molecular Weight |
4054.894
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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](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/C170H278N54O47S7/c1-13-86(5)127-160(264)207-113(71-126(235)236)150(254)222-132(92(11)232)164(268)220-128(87(6)14-2)165(269)224-64-35-49-124(224)159(263)201-102(44-24-29-58-174)140(244)209-115(75-226)151(255)197-106(48-34-63-189-170(183)184)142(246)213-122-82-276-275-80-120-156(260)199-104(46-32-61-187-168(179)180)136(240)194-103(45-25-30-59-175)144(248)221-131(91(10)231)163(267)216-118(135(239)190-73-125(234)218-129(89(8)229)162(266)217-123(166(270)271)83-278-277-81-121(157(261)219-127)215-154(258)114(74-225)208-134(238)98(176)40-31-60-186-167(177)178)78-273-274-79-119(212-141(245)101(43-23-28-57-173)195-146(250)109(67-93-36-17-15-18-37-93)202-133(237)88(7)192-161(265)130(90(9)230)223-158(122)262)155(259)198-100(42-22-27-56-172)138(242)206-112(70-96-72-185-84-191-96)149(253)211-116(76-227)152(256)200-107(54-65-272-12)143(247)193-99(41-21-26-55-171)137(241)204-111(69-95-50-52-97(233)53-51-95)147(251)196-105(47-33-62-188-169(181)182)139(243)203-108(66-85(3)4)145(249)210-117(77-228)153(257)205-110(148(252)214-120)68-94-38-19-16-20-39-94/h15-20,36-39,50-53,72,84-92,98-124,127-132,225-233H,13-14,21-35,40-49,54-71,73-83,171-176H2,1-12H3,(H,185,191)(H,190,239)(H,192,265)(H,193,247)(H,194,240)(H,195,250)(H,196,251)(H,197,255)(H,198,259)(H,199,260)(H,200,256)(H,201,263)(H,202,237)(H,203,243)(H,204,241)(H,205,257)(H,206,242)(H,207,264)(H,208,238)(H,209,244)(H,210,249)(H,211,253)(H,212,245)(H,213,246)(H,214,252)(H,215,258)(H,216,267)(H,217,266)(H,218,234)(H,219,261)(H,220,268)(H,221,248)(H,222,254)(H,223,262)(H,235,236)(H,270,271)(H4,177,178,186)(H4,179,180,187)(H4,181,182,188)(H4,183,184,189)/t86-,87-,88-,89+,90+,91+,92+,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-,127-,128-,129-,130-,131-,132-/m0/s1
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| InChIKey |
NIJMVPXQBCUKPQ-MAEYSYETSA-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