General Information of the Compound
| Compound ID |
CP0101242
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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)-78-(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-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 |
C169H272N54O50S6
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| Molecular Weight |
4052.765
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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](CCC(O)=O)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/C169H272N54O50S6/c1-12-83(5)126-159(266)206-110(68-125(237)238)149(256)221-131(89(11)231)163(270)219-127(84(6)13-2)164(271)223-62-32-45-121(223)158(265)200-98(40-22-26-56-172)139(246)208-112(72-225)150(257)195-102(44-31-61-188-169(182)183)140(247)212-119-79-277-276-77-117-155(262)197-100(42-29-59-186-167(178)179)135(242)193-99(41-23-27-57-173)143(250)220-130(88(10)230)162(269)215-115(134(241)189-70-123(234)217-128(86(8)228)161(268)216-120(165(272)273)80-279-278-78-118(156(263)218-126)214-153(260)111(71-224)207-133(240)95(174)37-28-58-185-166(176)177)75-274-275-76-116(211-142(249)103(50-52-122(175)233)198-145(252)106(64-90-33-16-14-17-34-90)201-132(239)85(7)191-160(267)129(87(9)229)222-157(119)264)154(261)196-97(39-21-25-55-171)137(244)205-109(67-93-69-184-81-190-93)148(255)210-113(73-226)151(258)199-104(51-53-124(235)236)141(248)192-96(38-20-24-54-170)136(243)203-108(66-92-46-48-94(232)49-47-92)146(253)194-101(43-30-60-187-168(180)181)138(245)202-105(63-82(3)4)144(251)209-114(74-227)152(259)204-107(147(254)213-117)65-91-35-18-15-19-36-91/h14-19,33-36,46-49,69,81-89,95-121,126-131,224-232H,12-13,20-32,37-45,50-68,70-80,170-174H2,1-11H3,(H2,175,233)(H,184,190)(H,189,241)(H,191,267)(H,192,248)(H,193,242)(H,194,253)(H,195,257)(H,196,261)(H,197,262)(H,198,252)(H,199,258)(H,200,265)(H,201,239)(H,202,245)(H,203,243)(H,204,259)(H,205,244)(H,206,266)(H,207,240)(H,208,246)(H,209,251)(H,210,255)(H,211,249)(H,212,247)(H,213,254)(H,214,260)(H,215,269)(H,216,268)(H,217,234)(H,218,263)(H,219,270)(H,220,250)(H,221,256)(H,222,264)(H,235,236)(H,237,238)(H,272,273)(H4,176,177,185)(H4,178,179,186)(H4,180,181,187)(H4,182,183,188)/t83-,84-,85-,86+,87+,88+,89+,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-,121-,126-,127-,128-,129-,130-,131-/m0/s1
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| InChIKey |
PTSSFSTYSLYKSC-QJNWWCANSA-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