General Information of the Compound
| Compound ID |
CP0392325
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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]-4,25,54,69-tetrakis(3-carbamimidamidopropyl)-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 |
C171H281N57O46S7
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| Molecular Weight |
4095.951
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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](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](CCCNC(N)=N)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/C171H281N57O46S7/c1-13-86(5)127-160(267)206-106(47-33-64-193-171(186)187)145(252)226-132(92(11)236)164(271)224-128(87(6)14-2)165(272)228-65-34-48-124(228)159(266)205-101(42-23-27-58-174)140(247)213-115(75-230)151(258)200-105(46-32-63-192-170(184)185)141(248)217-122-82-279-278-80-120-156(263)202-103(44-30-61-190-168(180)181)136(243)198-102(43-24-28-59-175)144(251)225-131(91(10)235)163(270)220-118(135(242)194-73-126(239)222-129(89(8)233)162(269)221-123(166(273)274)83-281-280-81-121(157(264)223-127)219-154(261)114(74-229)212-134(241)98(176)39-29-60-189-167(178)179)78-276-277-79-119(216-142(249)107(53-54-125(177)238)203-147(254)110(68-93-35-17-15-18-36-93)207-133(240)88(7)196-161(268)130(90(9)234)227-158(122)265)155(262)201-100(41-22-26-57-173)138(245)211-113(71-96-72-188-84-195-96)150(257)215-116(76-231)152(259)204-108(55-66-275-12)143(250)197-99(40-21-25-56-172)137(244)209-112(70-95-49-51-97(237)52-50-95)148(255)199-104(45-31-62-191-169(182)183)139(246)208-109(67-85(3)4)146(253)214-117(77-232)153(260)210-111(149(256)218-120)69-94-37-19-16-20-38-94/h15-20,35-38,49-52,72,84-92,98-124,127-132,229-237H,13-14,21-34,39-48,53-71,73-83,172-176H2,1-12H3,(H2,177,238)(H,188,195)(H,194,242)(H,196,268)(H,197,250)(H,198,243)(H,199,255)(H,200,258)(H,201,262)(H,202,263)(H,203,254)(H,204,259)(H,205,266)(H,206,267)(H,207,240)(H,208,246)(H,209,244)(H,210,260)(H,211,245)(H,212,241)(H,213,247)(H,214,253)(H,215,257)(H,216,249)(H,217,248)(H,218,256)(H,219,261)(H,220,270)(H,221,269)(H,222,239)(H,223,264)(H,224,271)(H,225,251)(H,226,252)(H,227,265)(H,273,274)(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+,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 |
NUCQMWUHUMQXKP-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