General Information of the Compound
| Compound ID |
CP0118269
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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]-4,54,69,72-tetrakis(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)-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 |
C166H277N57O47S7
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| Molecular Weight |
4047.863
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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](CCCNC(N)=N)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/C166H277N57O47S7/c1-13-82(5)122-155(263)206-107(67-121(234)235)145(253)221-127(88(11)231)159(267)219-123(83(6)14-2)160(268)223-61-34-48-118(223)154(262)201-95(42-23-27-54-169)136(244)208-109(71-225)146(254)196-100(47-33-60-188-166(181)182)137(245)212-116-78-275-274-76-114-151(259)198-98(45-31-58-186-164(177)178)133(241)193-96(43-24-28-55-170)140(248)220-126(87(10)230)158(266)215-112(130(238)189-69-120(233)217-124(85(8)228)157(265)216-117(161(269)270)79-277-276-77-115(152(260)218-122)214-149(257)108(70-224)207-129(237)92(171)39-29-56-184-162(173)174)74-272-273-75-113(211-138(246)101(49-50-119(172)232)199-142(250)104(64-89-35-17-15-18-36-89)202-128(236)84(7)191-156(264)125(86(9)229)222-153(116)261)150(258)197-94(41-22-26-53-168)134(242)205-106(66-91-68-183-80-190-91)144(252)210-110(72-226)147(255)200-102(51-62-271-12)139(247)192-93(40-21-25-52-167)131(239)194-97(44-30-57-185-163(175)176)132(240)195-99(46-32-59-187-165(179)180)135(243)203-103(63-81(3)4)141(249)209-111(73-227)148(256)204-105(143(251)213-114)65-90-37-19-16-20-38-90/h15-20,35-38,68,80-88,92-118,122-127,224-231H,13-14,21-34,39-67,69-79,167-171H2,1-12H3,(H2,172,232)(H,183,190)(H,189,238)(H,191,264)(H,192,247)(H,193,241)(H,194,239)(H,195,240)(H,196,254)(H,197,258)(H,198,259)(H,199,250)(H,200,255)(H,201,262)(H,202,236)(H,203,243)(H,204,256)(H,205,242)(H,206,263)(H,207,237)(H,208,244)(H,209,249)(H,210,252)(H,211,246)(H,212,245)(H,213,251)(H,214,257)(H,215,266)(H,216,265)(H,217,233)(H,218,260)(H,219,267)(H,220,248)(H,221,253)(H,222,261)(H,234,235)(H,269,270)(H4,173,174,184)(H4,175,176,185)(H4,177,178,186)(H4,179,180,187)(H4,181,182,188)/t82-,83-,84-,85+,86+,87+,88+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,122-,123-,124-,125-,126-,127-/m0/s1
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| InChIKey |
STBURSDFSUGTBN-ZGWNAEMVSA-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