General Information of the Compound
| Compound ID |
CP0201941
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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]-4,22,54,69-tetrakis(3-carbamimidamidopropyl)-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 |
C172H281N57O46S7
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| Molecular Weight |
4107.962
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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](CCCNC(N)=N)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/C172H281N57O46S7/c1-13-88(7)130-163(270)213-114(72-128(239)240)152(259)201-106(47-33-64-194-172(187)188)145(252)226-131(89(8)14-2)166(273)229-65-34-48-125(229)161(268)207-101(42-23-27-58-175)141(248)215-116(76-231)153(260)202-105(46-32-63-193-171(185)186)142(249)219-123-83-280-279-81-121-158(265)204-103(44-30-61-191-169(181)182)137(244)199-102(43-24-28-59-176)146(253)227-133(92(11)235)165(272)222-119(136(243)195-74-127(238)224-129(87(5)6)162(269)223-124(167(274)275)84-282-281-82-122(159(266)225-130)221-156(263)115(75-230)214-135(242)98(177)39-29-60-190-168(179)180)79-277-278-80-120(218-143(250)107(53-54-126(178)237)205-148(255)110(68-93-35-17-15-18-36-93)208-134(241)90(9)197-164(271)132(91(10)234)228-160(123)267)157(264)203-100(41-22-26-57-174)139(246)212-113(71-96-73-189-85-196-96)151(258)217-117(77-232)154(261)206-108(55-66-276-12)144(251)198-99(40-21-25-56-173)138(245)210-112(70-95-49-51-97(236)52-50-95)149(256)200-104(45-31-62-192-170(183)184)140(247)209-109(67-86(3)4)147(254)216-118(78-233)155(262)211-111(150(257)220-121)69-94-37-19-16-20-38-94/h15-20,35-38,49-52,73,85-92,98-125,129-133,230-236H,13-14,21-34,39-48,53-72,74-84,173-177H2,1-12H3,(H2,178,237)(H,189,196)(H,195,243)(H,197,271)(H,198,251)(H,199,244)(H,200,256)(H,201,259)(H,202,260)(H,203,264)(H,204,265)(H,205,255)(H,206,261)(H,207,268)(H,208,241)(H,209,247)(H,210,245)(H,211,262)(H,212,246)(H,213,270)(H,214,242)(H,215,248)(H,216,254)(H,217,258)(H,218,250)(H,219,249)(H,220,257)(H,221,263)(H,222,272)(H,223,269)(H,224,238)(H,225,266)(H,226,252)(H,227,253)(H,228,267)(H,239,240)(H,274,275)(H4,179,180,190)(H4,181,182,191)(H4,183,184,192)(H4,185,186,193)(H4,187,188,194)/t88-,89-,90-,91+,92+,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-,125-,129-,130-,131-,132-,133-/m0/s1
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| InChIKey |
QONNQPSPJLMZRQ-YEOYUDEPSA-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