General Information of the Compound
| Compound ID |
CP0334807
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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]-4,54,69-tris(3-carbamimidamidopropyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-25,99-bis(naphthalen-1-ylmethyl)-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 |
C188H286N54O46S7
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| Molecular Weight |
4263.157
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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](Cc4cccc5ccccc45)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](Cc2cccc3ccccc23)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/C188H286N54O46S7/c1-12-98(5)145-178(281)224-130(82-110-48-33-46-108-44-21-23-50-114(108)110)168(271)240-150(103(10)250)182(285)238-146(99(6)13-2)183(286)242-75-38-59-142(242)177(280)218-118(54-26-30-69-191)157(260)227-133(87-244)169(272)213-122(58-37-74-207-188(201)202)158(261)231-140-94-293-292-92-138-174(277)215-120(56-35-72-205-186(197)198)153(256)211-119(55-27-31-70-192)161(264)239-149(102(9)249)181(284)234-136(152(255)208-85-144(253)236-147(100(7)247)179(282)235-141(184(287)288)95-295-294-93-139(175(278)237-145)233-172(275)132(86-243)226-151(254)115(193)51-34-71-204-185(195)196)90-290-291-91-137(230-159(262)123(64-65-143(194)252)216-164(267)126(78-104-39-16-14-17-40-104)221-166(269)129(225-180(283)148(101(8)248)241-176(140)279)81-109-47-32-45-107-43-20-22-49-113(107)109)173(276)214-117(53-25-29-68-190)155(258)223-131(83-111-84-203-96-209-111)167(270)229-134(88-245)170(273)217-124(66-76-289-11)160(263)210-116(52-24-28-67-189)154(257)220-128(80-106-60-62-112(251)63-61-106)163(266)212-121(57-36-73-206-187(199)200)156(259)219-125(77-97(3)4)162(265)228-135(89-246)171(274)222-127(165(268)232-138)79-105-41-18-15-19-42-105/h14-23,32-33,39-50,60-63,84,96-103,115-142,145-150,243-251H,12-13,24-31,34-38,51-59,64-83,85-95,189-193H2,1-11H3,(H2,194,252)(H,203,209)(H,208,255)(H,210,263)(H,211,256)(H,212,266)(H,213,272)(H,214,276)(H,215,277)(H,216,267)(H,217,273)(H,218,280)(H,219,259)(H,220,257)(H,221,269)(H,222,274)(H,223,258)(H,224,281)(H,225,283)(H,226,254)(H,227,260)(H,228,265)(H,229,270)(H,230,262)(H,231,261)(H,232,268)(H,233,275)(H,234,284)(H,235,282)(H,236,253)(H,237,278)(H,238,285)(H,239,264)(H,240,271)(H,241,279)(H,287,288)(H4,195,196,204)(H4,197,198,205)(H4,199,200,206)(H4,201,202,207)/t98-,99-,100+,101+,102+,103+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,145-,146-,147-,148-,149-,150-/m0/s1
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| InChIKey |
DCXXBQMGZMBPTB-ACINBAEXSA-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