General Information of the Compound
| Compound ID |
CP0112355
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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)-66-(2-carboxyethyl)-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-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 |
C168H270N54O50S7
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| Molecular Weight |
4070.805
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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](CCC(O)=O)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/C168H270N54O50S7/c1-11-82(3)125-158(265)205-109(68-124(236)237)148(255)220-130(88(9)230)162(269)218-126(83(4)12-2)163(270)222-62-31-44-120(222)157(264)200-97(39-21-25-56-171)138(245)207-111(72-224)149(256)194-101(43-30-61-187-168(181)182)139(246)211-118-79-277-276-77-116-154(261)196-100(42-29-60-186-167(179)180)134(241)192-98(40-22-26-57-172)143(250)219-129(87(8)229)161(268)214-114(133(240)188-70-122(233)216-127(85(6)227)160(267)215-119(164(271)272)80-279-278-78-117(155(262)217-125)213-152(259)110(71-223)206-132(239)94(173)36-27-58-184-165(175)176)75-274-275-76-115(210-141(248)102(49-51-121(174)232)198-144(251)105(64-89-32-15-13-16-33-89)201-131(238)84(5)190-159(266)128(86(7)228)221-156(118)263)153(260)195-96(38-20-24-55-170)137(244)204-108(67-92-69-183-81-189-92)147(254)209-112(73-225)150(257)199-104(53-63-273-10)142(249)191-95(37-19-23-54-169)136(243)202-107(66-91-45-47-93(231)48-46-91)145(252)193-99(41-28-59-185-166(177)178)135(242)197-103(50-52-123(234)235)140(247)208-113(74-226)151(258)203-106(146(253)212-116)65-90-34-17-14-18-35-90/h13-18,32-35,45-48,69,81-88,94-120,125-130,223-231H,11-12,19-31,36-44,49-68,70-80,169-173H2,1-10H3,(H2,174,232)(H,183,189)(H,188,240)(H,190,266)(H,191,249)(H,192,241)(H,193,252)(H,194,256)(H,195,260)(H,196,261)(H,197,242)(H,198,251)(H,199,257)(H,200,264)(H,201,238)(H,202,243)(H,203,258)(H,204,244)(H,205,265)(H,206,239)(H,207,245)(H,208,247)(H,209,254)(H,210,248)(H,211,246)(H,212,253)(H,213,259)(H,214,268)(H,215,267)(H,216,233)(H,217,262)(H,218,269)(H,219,250)(H,220,255)(H,221,263)(H,234,235)(H,236,237)(H,271,272)(H4,175,176,184)(H4,177,178,185)(H4,179,180,186)(H4,181,182,187)/t82-,83-,84-,85+,86+,87+,88+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,125-,126-,127-,128-,129-,130-/m0/s1
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| InChIKey |
MPJOUXWVQCCQNJ-GZAJEZAUSA-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