General Information of the Compound
| Compound ID |
CP0112558
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| Compound Name |
2-[(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)-10,51,75,78,87,93-hexakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69-tris(3-carbamimidamidopropyl)-36-carbamoyl-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)-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]dodecahectan-25-yl]acetic acid
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| Structure |
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| Formula |
C171H282N56O46S6
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| Molecular Weight |
4050.885
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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](CCCCN)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](CCCCN)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(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N
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| InChI |
InChI=1S/C171H282N56O46S6/c1-12-87(5)128-162(268)210-114(72-127(238)239)152(258)225-133(93(11)235)166(272)223-129(88(6)13-2)167(273)227-66-36-51-125(227)161(267)204-104(46-24-30-60-176)143(249)212-116(76-229)153(259)201-108(50-35-65-192-171(186)187)145(251)217-124-84-279-278-82-122-158(264)203-106(48-33-63-190-169(182)183)139(245)197-105(47-25-31-61-177)146(252)224-132(92(10)234)165(271)220-120(137(243)193-74-126(237)221-130(90(8)232)164(270)215-119(134(179)240)79-274-276-83-123(159(265)222-128)219-156(262)115(75-228)211-136(242)99(178)41-32-62-189-168(180)181)80-275-277-81-121(216-144(250)103(45-23-29-59-175)198-148(254)110(68-94-37-16-14-17-38-94)205-135(241)89(7)195-163(269)131(91(9)233)226-160(124)266)157(263)202-102(44-22-28-58-174)141(247)209-113(71-97-73-188-85-194-97)151(257)214-117(77-230)154(260)200-100(42-20-26-56-172)138(244)196-101(43-21-27-57-173)140(246)207-112(70-96-52-54-98(236)55-53-96)149(255)199-107(49-34-64-191-170(184)185)142(248)206-109(67-86(3)4)147(253)213-118(78-231)155(261)208-111(150(256)218-122)69-95-39-18-15-19-40-95/h14-19,37-40,52-55,73,85-93,99-125,128-133,228-236H,12-13,20-36,41-51,56-72,74-84,172-178H2,1-11H3,(H2,179,240)(H,188,194)(H,193,243)(H,195,269)(H,196,244)(H,197,245)(H,198,254)(H,199,255)(H,200,260)(H,201,259)(H,202,263)(H,203,264)(H,204,267)(H,205,241)(H,206,248)(H,207,246)(H,208,261)(H,209,247)(H,210,268)(H,211,242)(H,212,249)(H,213,253)(H,214,257)(H,215,270)(H,216,250)(H,217,251)(H,218,256)(H,219,262)(H,220,271)(H,221,237)(H,222,265)(H,223,272)(H,224,252)(H,225,258)(H,226,266)(H,238,239)(H4,180,181,189)(H4,182,183,190)(H4,184,185,191)(H4,186,187,192)/t87-,88-,89-,90+,91+,92+,93+,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-,125-,128-,129-,130-,131-,132-,133-/m0/s1
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| InChIKey |
YTMOJRFDMQVJGK-UYJCGHJYSA-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