General Information of the Compound
| Compound ID |
CP0062646
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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)-10,25,51,75,87-pentakis(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)-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 |
C171H281N55O46S7
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| Molecular Weight |
4067.937
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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](CCCCN)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/C171H281N55O46S7/c1-13-87(5)128-161(265)204-104(45-25-30-61-176)146(250)224-133(93(11)234)165(269)222-129(88(6)14-2)166(270)226-66-35-49-125(226)160(264)203-102(43-23-28-59-174)141(245)211-116(76-228)152(256)198-107(48-34-65-191-171(185)186)142(246)215-123-83-277-276-81-121-157(261)200-105(46-32-63-189-169(181)182)137(241)196-103(44-24-29-60-175)145(249)223-132(92(10)233)164(268)218-119(136(240)192-74-127(237)220-130(90(8)231)163(267)219-124(167(271)272)84-279-278-82-122(158(262)221-128)217-155(259)115(75-227)210-135(239)99(177)40-31-62-188-168(179)180)79-274-275-80-120(214-143(247)108(54-55-126(178)236)201-148(252)111(69-94-36-17-15-18-37-94)205-134(238)89(7)194-162(266)131(91(9)232)225-159(123)263)156(260)199-101(42-22-27-58-173)139(243)209-114(72-97-73-187-85-193-97)151(255)213-117(77-229)153(257)202-109(56-67-273-12)144(248)195-100(41-21-26-57-172)138(242)207-113(71-96-50-52-98(235)53-51-96)149(253)197-106(47-33-64-190-170(183)184)140(244)206-110(68-86(3)4)147(251)212-118(78-230)154(258)208-112(150(254)216-121)70-95-38-19-16-20-39-95/h15-20,36-39,50-53,73,85-93,99-125,128-133,227-235H,13-14,21-35,40-49,54-72,74-84,172-177H2,1-12H3,(H2,178,236)(H,187,193)(H,192,240)(H,194,266)(H,195,248)(H,196,241)(H,197,253)(H,198,256)(H,199,260)(H,200,261)(H,201,252)(H,202,257)(H,203,264)(H,204,265)(H,205,238)(H,206,244)(H,207,242)(H,208,258)(H,209,243)(H,210,239)(H,211,245)(H,212,251)(H,213,255)(H,214,247)(H,215,246)(H,216,254)(H,217,259)(H,218,268)(H,219,267)(H,220,237)(H,221,262)(H,222,269)(H,223,249)(H,224,250)(H,225,263)(H,271,272)(H4,179,180,188)(H4,181,182,189)(H4,183,184,190)(H4,185,186,191)/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 |
FBUPHQCPHFMNIG-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