General Information of the Compound
| Compound ID |
CP0539304
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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-(2-carboxyethyl)-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 |
C170H276N54O48S7
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| Molecular Weight |
4068.877
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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](CCC(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/C170H276N54O48S7/c1-13-85(5)127-160(265)202-106(52-54-126(236)237)145(250)222-132(91(11)232)164(269)220-128(86(6)14-2)165(270)224-64-33-46-123(224)159(264)201-100(41-23-27-58-173)140(245)209-114(74-226)151(256)196-104(45-32-63-189-170(183)184)141(246)213-121-81-277-276-79-119-156(261)198-102(43-30-61-187-168(179)180)136(241)194-101(42-24-28-59-174)144(249)221-131(90(10)231)163(268)216-117(135(240)190-72-125(235)218-129(88(8)229)162(267)217-122(166(271)272)82-279-278-80-120(157(262)219-127)215-154(259)113(73-225)208-134(239)97(175)38-29-60-186-167(177)178)77-274-275-78-118(212-142(247)105(51-53-124(176)234)199-147(252)109(67-92-34-17-15-18-35-92)203-133(238)87(7)192-161(266)130(89(9)230)223-158(121)263)155(260)197-99(40-22-26-57-172)138(243)207-112(70-95-71-185-83-191-95)150(255)211-115(75-227)152(257)200-107(55-65-273-12)143(248)193-98(39-21-25-56-171)137(242)205-111(69-94-47-49-96(233)50-48-94)148(253)195-103(44-31-62-188-169(181)182)139(244)204-108(66-84(3)4)146(251)210-116(76-228)153(258)206-110(149(254)214-119)68-93-36-19-16-20-37-93/h15-20,34-37,47-50,71,83-91,97-123,127-132,225-233H,13-14,21-33,38-46,51-70,72-82,171-175H2,1-12H3,(H2,176,234)(H,185,191)(H,190,240)(H,192,266)(H,193,248)(H,194,241)(H,195,253)(H,196,256)(H,197,260)(H,198,261)(H,199,252)(H,200,257)(H,201,264)(H,202,265)(H,203,238)(H,204,244)(H,205,242)(H,206,258)(H,207,243)(H,208,239)(H,209,245)(H,210,251)(H,211,255)(H,212,247)(H,213,246)(H,214,254)(H,215,259)(H,216,268)(H,217,267)(H,218,235)(H,219,262)(H,220,269)(H,221,249)(H,222,250)(H,223,263)(H,236,237)(H,271,272)(H4,177,178,186)(H4,179,180,187)(H4,181,182,188)(H4,183,184,189)/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-,127-,128-,129-,130-,131-,132-/m0/s1
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| InChIKey |
OKHJMRQSVKWXRA-HMILKZLESA-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