General Information of the Compound
| Compound ID |
CP0327316
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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)-93-(3-amino-3-oxopropyl)-31-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]ethoxy]acetyl]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 |
C184H295N56O56PS7
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| Molecular Weight |
4443.163
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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](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](CCCNC(N)=N)NC(=O)COCCOCCNC(=O)[C@@H](N)Cc1ccc(OP(O)(O)=O)cc1
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| InChI |
InChI=1S/C184H295N56O56PS7/c1-13-94(5)140-174(283)223-124(78-139(253)254)164(273)238-145(100(11)248)178(287)236-141(95(6)14-2)179(288)240-67-33-46-135(240)173(282)217-112(40-23-27-60-187)154(263)225-125(81-241)165(274)212-116(45-32-65-204-184(197)198)155(264)229-133-90-302-301-88-131-170(279)214-114(43-30-63-202-182(193)194)150(259)210-113(41-24-28-61-188)158(267)237-144(99(10)247)177(286)232-129(148(257)205-80-137(251)234-142(97(8)245)176(285)233-134(180(289)290)91-304-303-89-132(171(280)235-140)231-168(277)128(84-244)224-149(258)109(42-29-62-201-181(191)192)208-138(252)85-295-70-69-294-68-66-200-147(256)108(189)73-103-49-53-107(54-50-103)296-297(291,292)293)86-299-300-87-130(228-156(265)117(55-56-136(190)250)215-160(269)120(74-101-34-17-15-18-35-101)218-146(255)96(7)207-175(284)143(98(9)246)239-172(133)281)169(278)213-111(39-22-26-59-186)152(261)222-123(77-105-79-199-92-206-105)163(272)227-126(82-242)166(275)216-118(57-71-298-12)157(266)209-110(38-21-25-58-185)151(260)220-122(76-104-47-51-106(249)52-48-104)161(270)211-115(44-31-64-203-183(195)196)153(262)219-119(72-93(3)4)159(268)226-127(83-243)167(276)221-121(162(271)230-131)75-102-36-19-16-20-37-102/h15-20,34-37,47-54,79,92-100,108-135,140-145,241-249H,13-14,21-33,38-46,55-78,80-91,185-189H2,1-12H3,(H2,190,250)(H,199,206)(H,200,256)(H,205,257)(H,207,284)(H,208,252)(H,209,266)(H,210,259)(H,211,270)(H,212,274)(H,213,278)(H,214,279)(H,215,269)(H,216,275)(H,217,282)(H,218,255)(H,219,262)(H,220,260)(H,221,276)(H,222,261)(H,223,283)(H,224,258)(H,225,263)(H,226,268)(H,227,272)(H,228,265)(H,229,264)(H,230,271)(H,231,277)(H,232,286)(H,233,285)(H,234,251)(H,235,280)(H,236,287)(H,237,267)(H,238,273)(H,239,281)(H,253,254)(H,289,290)(H4,191,192,201)(H4,193,194,202)(H4,195,196,203)(H4,197,198,204)(H2,291,292,293)/t94-,95-,96-,97+,98+,99+,100+,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,140-,141-,142-,143-,144-,145-/m0/s1
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| InChIKey |
IUXTUGDAYSHYDJ-UYSYBMGHSA-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