General Information of the Compound
| Compound ID |
CP0188619
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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)-96-benzyl-19,28-bis[(2S)-butan-2-yl]-4,54,60,69-tetrakis(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)-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 |
C166H277N57O48S7
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| Molecular Weight |
4063.862
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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](CCCNC(N)=N)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/C166H277N57O48S7/c1-13-81(5)122-155(264)206-107(66-121(235)236)145(254)221-127(87(11)231)159(268)219-123(82(6)14-2)160(269)223-60-31-43-118(223)154(263)201-95(37-20-24-53-169)135(244)208-109(70-225)146(255)195-100(42-30-59-188-166(181)182)137(246)213-116-77-276-275-74-113-151(260)198-97(39-27-56-185-163(175)176)131(240)193-96(38-21-25-54-170)140(249)220-126(86(10)230)158(267)215-112(130(239)189-68-120(234)217-124(84(8)228)157(266)216-117(161(270)271)78-278-277-76-115(152(261)218-122)214-149(258)108(69-224)207-129(238)92(171)34-26-55-184-162(173)174)73-273-274-75-114(212-138(247)101(48-49-119(172)233)199-142(251)104(63-88-32-16-15-17-33-88)202-128(237)83(7)191-156(265)125(85(9)229)222-153(116)262)150(259)197-94(36-19-23-52-168)133(242)205-106(65-90-67-183-79-190-90)144(253)210-111(72-227)148(257)200-102(50-61-272-12)139(248)192-93(35-18-22-51-167)132(241)204-105(64-89-44-46-91(232)47-45-89)143(252)194-98(40-28-57-186-164(177)178)134(243)203-103(62-80(3)4)141(250)209-110(71-226)147(256)196-99(136(245)211-113)41-29-58-187-165(179)180/h15-17,32-33,44-47,67,79-87,92-118,122-127,224-232H,13-14,18-31,34-43,48-66,68-78,167-171H2,1-12H3,(H2,172,233)(H,183,190)(H,189,239)(H,191,265)(H,192,248)(H,193,240)(H,194,252)(H,195,255)(H,196,256)(H,197,259)(H,198,260)(H,199,251)(H,200,257)(H,201,263)(H,202,237)(H,203,243)(H,204,241)(H,205,242)(H,206,264)(H,207,238)(H,208,244)(H,209,250)(H,210,253)(H,211,245)(H,212,247)(H,213,246)(H,214,258)(H,215,267)(H,216,266)(H,217,234)(H,218,261)(H,219,268)(H,220,249)(H,221,254)(H,222,262)(H,235,236)(H,270,271)(H4,173,174,184)(H4,175,176,185)(H4,177,178,186)(H4,179,180,187)(H4,181,182,188)/t81-,82-,83-,84+,85+,86+,87+,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 |
ZEXQLDNXMXYBBR-LUKGNSNGSA-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