General Information of the Compound
| Compound ID |
CP0392323
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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)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-72-(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 |
C173H276N54O47S7
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| Molecular Weight |
4088.911
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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](Cc4cccc5ccccc45)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/C173H276N54O47S7/c1-13-87(5)130-163(267)210-115(72-129(238)239)153(257)225-135(93(11)235)167(271)223-131(88(6)14-2)168(272)227-65-36-53-126(227)162(266)204-103(48-25-29-59-176)143(247)212-117(76-229)154(258)199-107(52-35-64-192-173(186)187)144(248)216-124-83-279-278-81-122-159(263)201-105(50-33-62-190-171(182)183)139(243)197-104(49-26-30-60-177)147(251)224-134(92(10)234)166(270)219-120(138(242)193-74-128(237)221-132(90(8)232)165(269)220-125(169(273)274)84-281-280-82-123(160(264)222-130)218-157(261)116(75-228)211-137(241)100(178)45-32-61-189-170(180)181)79-276-277-80-121(215-145(249)108(54-55-127(179)236)202-149(253)111(68-94-37-17-15-18-38-94)205-136(240)89(7)195-164(268)133(91(9)233)226-161(124)265)158(262)200-102(47-24-28-58-175)141(245)209-114(71-98-73-188-85-194-98)152(256)214-118(77-230)155(259)203-109(56-66-275-12)146(250)196-101(46-23-27-57-174)140(244)208-113(70-97-43-31-42-96-41-21-22-44-99(96)97)151(255)198-106(51-34-63-191-172(184)185)142(246)206-110(67-86(3)4)148(252)213-119(78-231)156(260)207-112(150(254)217-122)69-95-39-19-16-20-40-95/h15-22,31,37-44,73,85-93,100-126,130-135,228-235H,13-14,23-30,32-36,45-72,74-84,174-178H2,1-12H3,(H2,179,236)(H,188,194)(H,193,242)(H,195,268)(H,196,250)(H,197,243)(H,198,255)(H,199,258)(H,200,262)(H,201,263)(H,202,253)(H,203,259)(H,204,266)(H,205,240)(H,206,246)(H,207,260)(H,208,244)(H,209,245)(H,210,267)(H,211,241)(H,212,247)(H,213,252)(H,214,256)(H,215,249)(H,216,248)(H,217,254)(H,218,261)(H,219,270)(H,220,269)(H,221,237)(H,222,264)(H,223,271)(H,224,251)(H,225,257)(H,226,265)(H,238,239)(H,273,274)(H4,180,181,189)(H4,182,183,190)(H4,184,185,191)(H4,186,187,192)/t87-,88-,89-,90+,91+,92+,93+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,130-,131-,132-,133-,134-,135-/m0/s1
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| InChIKey |
MBMPTFGDNCLSNI-ICAJDPDHSA-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