General Information of the Compound
| Compound ID |
CP0188618
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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]-4,54,69,78-tetrakis(3-carbamimidamidopropyl)-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-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]dodecahectane-36-carboxylic acid
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| Structure |
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| Formula |
C170H277N57O48S6
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| Molecular Weight |
4079.839
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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](CCCNC(N)=N)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/C170H277N57O48S6/c1-12-84(5)126-159(268)210-111(69-125(239)240)149(258)225-131(90(11)235)163(272)223-127(85(6)13-2)164(273)227-63-33-47-122(227)158(267)204-99(41-22-26-56-173)140(249)212-113(73-229)150(259)200-104(46-32-62-192-170(185)186)141(250)216-120-80-279-278-78-118-155(264)202-102(44-30-60-190-168(181)182)136(245)197-100(42-23-27-57-174)143(252)224-130(89(10)234)162(271)219-116(134(243)193-71-124(238)221-128(87(8)232)161(270)220-121(165(274)275)81-281-280-79-119(156(265)222-126)218-153(262)112(72-228)211-133(242)96(175)38-28-58-188-166(177)178)76-276-277-77-117(215-142(251)105(52-53-123(176)237)203-145(254)107(65-91-34-16-14-17-35-91)205-132(241)86(7)195-160(269)129(88(9)233)226-157(120)266)154(263)201-98(40-21-25-55-172)138(247)209-110(68-94-70-187-82-194-94)148(257)214-114(74-230)151(260)199-101(43-29-59-189-167(179)180)135(244)196-97(39-20-24-54-171)137(246)207-109(67-93-48-50-95(236)51-49-93)146(255)198-103(45-31-61-191-169(183)184)139(248)206-106(64-83(3)4)144(253)213-115(75-231)152(261)208-108(147(256)217-118)66-92-36-18-15-19-37-92/h14-19,34-37,48-51,70,82-90,96-122,126-131,228-236H,12-13,20-33,38-47,52-69,71-81,171-175H2,1-11H3,(H2,176,237)(H,187,194)(H,193,243)(H,195,269)(H,196,244)(H,197,245)(H,198,255)(H,199,260)(H,200,259)(H,201,263)(H,202,264)(H,203,254)(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,215,251)(H,216,250)(H,217,256)(H,218,262)(H,219,271)(H,220,270)(H,221,238)(H,222,265)(H,223,272)(H,224,252)(H,225,258)(H,226,266)(H,239,240)(H,274,275)(H4,177,178,188)(H4,179,180,189)(H4,181,182,190)(H4,183,184,191)(H4,185,186,192)/t84-,85-,86-,87+,88+,89+,90+,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-,121-,122-,126-,127-,128-,129-,130-,131-/m0/s1
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| InChIKey |
PDVMTOIBVXVEMS-CINJXCJGSA-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