General Information of the Compound
| Compound ID |
CP0112560
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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-aminopropyl)-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 |
C169H276N54O47S7
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| Molecular Weight |
4040.867
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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](CCCN)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/C169H276N54O47S7/c1-13-85(5)126-159(263)206-112(70-125(234)235)149(253)221-131(91(11)231)163(267)219-127(86(6)14-2)164(268)223-63-34-48-123(223)158(262)200-100(42-23-27-56-172)139(243)208-114(74-225)150(254)196-105(47-33-62-188-169(182)183)141(245)212-121-81-275-274-79-119-155(259)198-103(45-31-60-186-167(178)179)135(239)193-101(43-24-28-57-173)143(247)220-130(90(10)230)162(266)215-117(134(238)189-72-124(233)217-128(88(8)228)161(265)216-122(165(269)270)82-277-276-80-120(156(260)218-126)214-153(257)113(73-224)207-133(237)97(175)39-30-59-185-166(176)177)77-272-273-78-118(211-140(244)102(44-29-58-174)194-145(249)108(66-92-35-17-15-18-36-92)201-132(236)87(7)191-160(264)129(89(9)229)222-157(121)261)154(258)197-99(41-22-26-55-171)137(241)205-111(69-95-71-184-83-190-95)148(252)210-115(75-226)151(255)199-106(53-64-271-12)142(246)192-98(40-21-25-54-170)136(240)203-110(68-94-49-51-96(232)52-50-94)146(250)195-104(46-32-61-187-168(180)181)138(242)202-107(65-84(3)4)144(248)209-116(76-227)152(256)204-109(147(251)213-119)67-93-37-19-16-20-38-93/h15-20,35-38,49-52,71,83-91,97-123,126-131,224-232H,13-14,21-34,39-48,53-70,72-82,170-175H2,1-12H3,(H,184,190)(H,189,238)(H,191,264)(H,192,246)(H,193,239)(H,194,249)(H,195,250)(H,196,254)(H,197,258)(H,198,259)(H,199,255)(H,200,262)(H,201,236)(H,202,242)(H,203,240)(H,204,256)(H,205,241)(H,206,263)(H,207,237)(H,208,243)(H,209,248)(H,210,252)(H,211,244)(H,212,245)(H,213,251)(H,214,257)(H,215,266)(H,216,265)(H,217,233)(H,218,260)(H,219,267)(H,220,247)(H,221,253)(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)/t85-,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-,123-,126-,127-,128-,129-,130-,131-/m0/s1
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| InChIKey |
XDSROBYJXCIUIC-WRGPKPCWSA-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