General Information of the Compound
| Compound ID |
CP0112352
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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]-60,96-dibenzyl-19,28-bis[(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)-93-(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 |
C177H277N53O47S7
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| Molecular Weight |
4123.956
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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](Cc4cccc5ccccc45)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](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/C177H277N53O47S7/c1-13-90(5)134-167(270)213-120(75-133(241)242)157(260)228-139(96(11)238)171(274)226-135(91(6)14-2)172(275)230-67-36-53-131(230)166(269)206-108(48-25-29-61-180)147(250)215-122(79-232)158(261)202-112(52-35-66-195-177(189)190)148(251)218-129-86-282-281-83-126-163(266)204-110(50-33-64-193-175(185)186)143(246)200-109(49-26-30-62-181)150(253)227-138(95(10)237)170(273)222-125(142(245)196-77-132(240)224-136(93(8)235)169(272)223-130(173(276)277)87-284-283-85-128(164(267)225-134)221-161(264)121(78-231)214-141(244)105(182)45-32-63-192-174(183)184)82-279-280-84-127(220-155(258)118(73-101-43-31-42-100-41-21-22-44-104(100)101)211-153(256)115(70-97-37-17-15-18-38-97)207-140(243)92(7)198-168(271)137(94(9)236)229-165(129)268)162(265)203-107(47-24-28-60-179)145(248)212-119(74-102-76-191-88-197-102)156(259)217-123(80-233)159(262)205-113(58-68-278-12)149(252)199-106(46-23-27-59-178)144(247)209-117(72-99-54-56-103(239)57-55-99)152(255)201-111(51-34-65-194-176(187)188)146(249)208-114(69-89(3)4)151(254)216-124(81-234)160(263)210-116(154(257)219-126)71-98-39-19-16-20-40-98/h15-22,31,37-44,54-57,76,88-96,105-131,134-139,231-239H,13-14,23-30,32-36,45-53,58-75,77-87,178-182H2,1-12H3,(H,191,197)(H,196,245)(H,198,271)(H,199,252)(H,200,246)(H,201,255)(H,202,261)(H,203,265)(H,204,266)(H,205,262)(H,206,269)(H,207,243)(H,208,249)(H,209,247)(H,210,263)(H,211,256)(H,212,248)(H,213,270)(H,214,244)(H,215,250)(H,216,254)(H,217,259)(H,218,251)(H,219,257)(H,220,258)(H,221,264)(H,222,273)(H,223,272)(H,224,240)(H,225,267)(H,226,274)(H,227,253)(H,228,260)(H,229,268)(H,241,242)(H,276,277)(H4,183,184,192)(H4,185,186,193)(H4,187,188,194)(H4,189,190,195)/t90-,91-,92-,93+,94+,95+,96+,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-,131-,134-,135-,136-,137-,138-,139-/m0/s1
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| InChIKey |
PLKNXDRJRZPGTG-MNENNGTNSA-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