General Information of the Compound
| Compound ID |
CP0185783
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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)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-63,81-bis(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-7,99-dimethyl-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 |
C169H274N54O47S7
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| Molecular Weight |
4038.851
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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](C)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/C169H274N54O47S7/c1-14-84(5)126-159(263)207-112(70-125(234)235)150(254)221-131(91(12)230)163(267)219-127(85(6)15-2)164(268)223-63-34-47-122(223)158(262)201-98(40-22-26-55-170)136(240)191-86(7)132(236)193-102(44-31-60-186-167(178)179)141(245)212-120-80-275-274-78-118-155(259)198-103(45-32-61-187-168(180)181)137(241)195-101(43-25-29-58-173)144(248)220-130(90(11)229)162(266)215-116(135(239)189-72-124(233)217-128(88(9)227)161(265)216-121(165(269)270)81-277-276-79-119(156(260)218-126)214-153(257)113(73-224)208-134(238)97(174)39-30-59-185-166(176)177)76-272-273-77-117(211-142(246)105(52-53-123(175)232)199-146(250)108(66-92-35-18-16-19-36-92)202-133(237)87(8)192-160(264)129(89(10)228)222-157(120)261)154(258)197-100(42-24-28-57-172)139(243)206-111(69-95-71-184-82-190-95)149(253)210-114(74-225)151(255)200-106(54-64-271-13)143(247)194-99(41-23-27-56-171)138(242)204-110(68-94-48-50-96(231)51-49-94)147(251)196-104(46-33-62-188-169(182)183)140(244)203-107(65-83(3)4)145(249)209-115(75-226)152(256)205-109(148(252)213-118)67-93-37-20-17-21-38-93/h16-21,35-38,48-51,71,82-91,97-122,126-131,224-231H,14-15,22-34,39-47,52-70,72-81,170-174H2,1-13H3,(H2,175,232)(H,184,190)(H,189,239)(H,191,240)(H,192,264)(H,193,236)(H,194,247)(H,195,241)(H,196,251)(H,197,258)(H,198,259)(H,199,250)(H,200,255)(H,201,262)(H,202,237)(H,203,244)(H,204,242)(H,205,256)(H,206,243)(H,207,263)(H,208,238)(H,209,249)(H,210,253)(H,211,246)(H,212,245)(H,213,252)(H,214,257)(H,215,266)(H,216,265)(H,217,233)(H,218,260)(H,219,267)(H,220,248)(H,221,254)(H,222,261)(H,234,235)(H,269,270)(H4,176,177,185)(H4,178,179,186)(H4,180,181,187)(H4,182,183,188)/t84-,85-,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-,126-,127-,128-,129-,130-,131-/m0/s1
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| InChIKey |
HXWRRTCVHCEFEO-KSIGKOHTSA-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