General Information of the Compound
| Compound ID |
CP0314062
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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]-54,69-bis(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)-4-(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 |
C176H273N51O48S7
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| Molecular Weight |
4095.898
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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](Cc2cccc3ccccc23)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/C176H273N51O48S7/c1-13-89(5)134-167(268)210-119(74-133(239)240)157(258)225-139(95(11)235)171(272)223-135(90(6)14-2)172(273)227-66-35-51-130(227)166(267)203-107(47-25-29-61-179)147(248)212-122(79-230)160(261)208-117(72-100-42-31-41-99-40-21-22-43-103(99)100)155(256)217-128-85-280-279-83-126-163(264)200-109(49-33-64-191-175(185)186)143(244)197-108(48-26-30-62-180)150(251)224-138(94(10)234)170(271)219-124(142(243)193-76-132(238)221-136(92(8)232)169(270)220-129(173(274)275)86-282-281-84-127(164(265)222-134)218-161(262)120(77-228)211-141(242)104(181)44-32-63-190-174(183)184)81-277-278-82-125(215-148(249)111(56-57-131(182)237)201-152(253)114(69-96-36-17-15-18-37-96)204-140(241)91(7)195-168(269)137(93(9)233)226-165(128)266)162(263)199-106(46-24-28-60-178)145(246)209-118(73-101-75-189-87-194-101)156(257)214-121(78-229)158(259)202-112(58-67-276-12)149(250)196-105(45-23-27-59-177)144(245)206-116(71-98-52-54-102(236)55-53-98)153(254)198-110(50-34-65-192-176(187)188)146(247)205-113(68-88(3)4)151(252)213-123(80-231)159(260)207-115(154(255)216-126)70-97-38-19-16-20-39-97/h15-22,31,36-43,52-55,75,87-95,104-130,134-139,228-236H,13-14,23-30,32-35,44-51,56-74,76-86,177-181H2,1-12H3,(H2,182,237)(H,189,194)(H,193,243)(H,195,269)(H,196,250)(H,197,244)(H,198,254)(H,199,263)(H,200,264)(H,201,253)(H,202,259)(H,203,267)(H,204,241)(H,205,247)(H,206,245)(H,207,260)(H,208,261)(H,209,246)(H,210,268)(H,211,242)(H,212,248)(H,213,252)(H,214,257)(H,215,249)(H,216,255)(H,217,256)(H,218,262)(H,219,271)(H,220,270)(H,221,238)(H,222,265)(H,223,272)(H,224,251)(H,225,258)(H,226,266)(H,239,240)(H,274,275)(H4,183,184,190)(H4,185,186,191)(H4,187,188,192)/t89-,90-,91-,92+,93+,94+,95+,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-,139-/m0/s1
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| InChIKey |
OOUWDISFEFEHIW-HQNLPAQRSA-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