General Information of the Compound
| Compound ID |
CP0126133
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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-benzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69-tris(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84,99-dimethyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-96-(naphthalen-1-ylmethyl)-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 |
C170H274N52O48S7
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| Molecular Weight |
4038.847
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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](Cc4cccc5ccccc45)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](C)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/C170H274N52O48S7/c1-14-84(5)127-160(263)205-112(71-126(234)235)150(253)220-132(91(12)230)164(267)218-128(85(6)15-2)165(268)222-65-34-49-123(222)159(262)200-101(44-23-27-59-173)141(244)208-115(75-225)152(255)195-105(48-33-64-188-170(183)184)142(245)211-121-81-275-274-79-119-156(259)197-103(46-31-62-186-168(179)180)138(241)193-102(45-24-28-60-174)145(248)219-131(90(11)229)163(266)214-117(136(239)189-72-125(233)216-129(88(9)227)162(265)215-122(166(269)270)82-277-276-80-120(157(260)217-127)213-154(257)114(74-224)207-135(238)98(175)41-30-61-185-167(177)178)77-272-273-78-118(210-143(246)106(54-55-124(176)232)198-149(252)111(70-95-39-29-38-94-37-19-20-40-97(94)95)201-133(236)87(8)191-161(264)130(89(10)228)221-158(121)261)155(258)196-99(42-21-25-57-171)137(240)190-86(7)134(237)206-113(73-223)151(254)199-107(56-66-271-13)144(247)192-100(43-22-26-58-172)139(242)203-110(69-93-50-52-96(231)53-51-93)147(250)194-104(47-32-63-187-169(181)182)140(243)202-108(67-83(3)4)146(249)209-116(76-226)153(256)204-109(148(251)212-119)68-92-35-17-16-18-36-92/h16-20,29,35-40,50-53,83-91,98-123,127-132,223-231H,14-15,21-28,30-34,41-49,54-82,171-175H2,1-13H3,(H2,176,232)(H,189,239)(H,190,240)(H,191,264)(H,192,247)(H,193,241)(H,194,250)(H,195,255)(H,196,258)(H,197,259)(H,198,252)(H,199,254)(H,200,262)(H,201,236)(H,202,243)(H,203,242)(H,204,256)(H,205,263)(H,206,237)(H,207,238)(H,208,244)(H,209,249)(H,210,246)(H,211,245)(H,212,251)(H,213,257)(H,214,266)(H,215,265)(H,216,233)(H,217,260)(H,218,267)(H,219,248)(H,220,253)(H,221,261)(H,234,235)(H,269,270)(H4,177,178,185)(H4,179,180,186)(H4,181,182,187)(H4,183,184,188)/t84-,85-,86-,87-,88+,89+,90+,91+,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 |
AIUQAYTYZVNJRO-HNPWKQCSSA-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