General Information of the Compound
| Compound ID |
CP0185747
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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,48-bis[(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)-22-(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-39-propan-2-yl-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 |
C179H280N54O46S7
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| Molecular Weight |
4149.01
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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](NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CC(O)=O)NC1=O)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N
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| InChI |
InChI=1S/C179H280N54O46S7/c1-13-93(7)138-171(274)217-122(77-136(243)244)159(262)215-120(75-102-43-31-42-101-41-21-22-44-105(101)102)160(263)230-139(94(8)14-2)174(277)233-69-36-53-133(233)169(272)210-109(48-25-29-63-182)149(252)219-124(81-235)161(264)205-113(52-35-68-198-179(192)193)150(253)223-131-88-284-283-86-129-166(269)207-111(50-33-66-196-177(188)189)145(248)203-110(49-26-30-64-183)153(256)231-141(97(11)239)173(276)226-127(144(247)199-79-135(242)228-137(92(5)6)170(273)227-132(175(278)279)89-286-285-87-130(167(270)229-138)225-164(267)123(80-234)218-143(246)106(184)45-32-65-195-176(186)187)84-281-282-85-128(222-151(254)114(58-59-134(185)241)208-155(258)117(72-98-37-17-15-18-38-98)211-142(245)95(9)201-172(275)140(96(10)238)232-168(131)271)165(268)206-108(47-24-28-62-181)147(250)216-121(76-103-78-194-90-200-103)158(261)221-125(82-236)162(265)209-115(60-70-280-12)152(255)202-107(46-23-27-61-180)146(249)213-119(74-100-54-56-104(240)57-55-100)156(259)204-112(51-34-67-197-178(190)191)148(251)212-116(71-91(3)4)154(257)220-126(83-237)163(266)214-118(157(260)224-129)73-99-39-19-16-20-40-99/h15-22,31,37-44,54-57,78,90-97,106-133,137-141,234-240H,13-14,23-30,32-36,45-53,58-77,79-89,180-184H2,1-12H3,(H2,185,241)(H,194,200)(H,199,247)(H,201,275)(H,202,255)(H,203,248)(H,204,259)(H,205,264)(H,206,268)(H,207,269)(H,208,258)(H,209,265)(H,210,272)(H,211,245)(H,212,251)(H,213,249)(H,214,266)(H,215,262)(H,216,250)(H,217,274)(H,218,246)(H,219,252)(H,220,257)(H,221,261)(H,222,254)(H,223,253)(H,224,260)(H,225,267)(H,226,276)(H,227,273)(H,228,242)(H,229,270)(H,230,263)(H,231,256)(H,232,271)(H,243,244)(H,278,279)(H4,186,187,195)(H4,188,189,196)(H4,190,191,197)(H4,192,193,198)/t93-,94-,95-,96+,97+,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-,132-,133-,137-,138-,139-,140-,141-/m0/s1
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| InChIKey |
YMGSFPHRPRBAFF-PSMAKZHMSA-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