General Information of the Compound
| Compound ID |
CP0126136
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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)-22-(2-carboxyethyl)-25-(carboxymethyl)-2a,48-bis[(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-39-propan-2-yl-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 |
C171H276N54O48S7
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| Molecular Weight |
4080.888
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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](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC1=O)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N
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| InChI |
InChI=1S/C171H276N54O48S7/c1-13-87(7)130-163(268)209-113(71-128(237)238)152(257)201-106(52-54-127(235)236)146(251)222-131(88(8)14-2)166(271)225-64-33-46-124(225)161(266)203-100(41-23-27-58-174)141(246)211-115(75-227)153(258)197-104(45-32-63-190-171(184)185)142(247)215-122-82-278-277-80-120-158(263)199-102(43-30-61-188-169(180)181)137(242)195-101(42-24-28-59-175)145(250)223-133(91(11)231)165(270)218-118(136(241)191-73-126(234)220-129(86(5)6)162(267)219-123(167(272)273)83-280-279-81-121(159(264)221-130)217-156(261)114(74-226)210-135(240)97(176)38-29-60-187-168(178)179)78-275-276-79-119(214-143(248)105(51-53-125(177)233)200-148(253)109(67-92-34-17-15-18-35-92)204-134(239)89(9)193-164(269)132(90(10)230)224-160(122)265)157(262)198-99(40-22-26-57-173)139(244)208-112(70-95-72-186-84-192-95)151(256)213-116(76-228)154(259)202-107(55-65-274-12)144(249)194-98(39-21-25-56-172)138(243)206-111(69-94-47-49-96(232)50-48-94)149(254)196-103(44-31-62-189-170(182)183)140(245)205-108(66-85(3)4)147(252)212-117(77-229)155(260)207-110(150(255)216-120)68-93-36-19-16-20-37-93/h15-20,34-37,47-50,72,84-91,97-124,129-133,226-232H,13-14,21-33,38-46,51-71,73-83,172-176H2,1-12H3,(H2,177,233)(H,186,192)(H,191,241)(H,193,269)(H,194,249)(H,195,242)(H,196,254)(H,197,258)(H,198,262)(H,199,263)(H,200,253)(H,201,257)(H,202,259)(H,203,266)(H,204,239)(H,205,245)(H,206,243)(H,207,260)(H,208,244)(H,209,268)(H,210,240)(H,211,246)(H,212,252)(H,213,256)(H,214,248)(H,215,247)(H,216,255)(H,217,261)(H,218,270)(H,219,267)(H,220,234)(H,221,264)(H,222,251)(H,223,250)(H,224,265)(H,235,236)(H,237,238)(H,272,273)(H4,178,179,187)(H4,180,181,188)(H4,182,183,189)(H4,184,185,190)/t87-,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-,124-,129-,130-,131-,132-,133-/m0/s1
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| InChIKey |
WURLFZYSKBPESL-OETNDDPSSA-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