General Information of the Compound
| Compound ID |
CP0314061
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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-28-[(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-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-19-(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 |
C176H274N54O48S7
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| Molecular Weight |
4138.927
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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](Cc2cccc3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC1=O)[C@@H](C)O)[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/C176H274N54O48S7/c1-11-89(4)134-166(271)213-118(74-133(242)243)156(261)228-137(93(8)237)169(274)214-119(72-99-40-28-39-98-38-18-19-41-102(98)99)171(276)230-66-33-50-130(230)165(270)207-106(45-22-26-60-179)146(251)216-121(78-232)157(262)202-110(49-32-65-195-176(189)190)147(252)220-128-85-283-282-83-126-162(267)204-108(47-30-63-193-174(185)186)142(247)200-107(46-23-27-61-180)150(255)227-138(94(9)238)170(275)223-124(141(246)196-76-132(241)225-135(91(6)235)168(273)224-129(172(277)278)86-285-284-84-127(163(268)226-134)222-160(265)120(77-231)215-140(245)103(181)42-29-62-192-173(183)184)81-280-281-82-125(219-148(253)111(55-56-131(182)240)205-152(257)114(69-95-34-14-12-15-35-95)208-139(244)90(5)198-167(272)136(92(7)236)229-164(128)269)161(266)203-105(44-21-25-59-178)144(249)212-117(73-100-75-191-87-197-100)155(260)218-122(79-233)158(263)206-112(57-67-279-10)149(254)199-104(43-20-24-58-177)143(248)210-116(71-97-51-53-101(239)54-52-97)153(258)201-109(48-31-64-194-175(187)188)145(250)209-113(68-88(2)3)151(256)217-123(80-234)159(264)211-115(154(259)221-126)70-96-36-16-13-17-37-96/h12-19,28,34-41,51-54,75,87-94,103-130,134-138,231-239H,11,20-27,29-33,42-50,55-74,76-86,177-181H2,1-10H3,(H2,182,240)(H,191,197)(H,196,246)(H,198,272)(H,199,254)(H,200,247)(H,201,258)(H,202,262)(H,203,266)(H,204,267)(H,205,257)(H,206,263)(H,207,270)(H,208,244)(H,209,250)(H,210,248)(H,211,264)(H,212,249)(H,213,271)(H,214,274)(H,215,245)(H,216,251)(H,217,256)(H,218,260)(H,219,253)(H,220,252)(H,221,259)(H,222,265)(H,223,275)(H,224,273)(H,225,241)(H,226,268)(H,227,255)(H,228,261)(H,229,269)(H,242,243)(H,277,278)(H4,183,184,192)(H4,185,186,193)(H4,187,188,194)(H4,189,190,195)/t89-,90-,91+,92+,93+,94+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,134-,135-,136-,137-,138-/m0/s1
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| InChIKey |
JMGJFYAGKIZLOT-RKKGMEECSA-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