General Information of the Compound
Compound ID |
CP0185774
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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)-10,51,60,75,87-pentakis(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]-4,54,69-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)-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 |
C166H277N55O48S7
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Molecular Weight |
4035.848
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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](CCCCN)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/C166H277N55O48S7/c1-13-82(5)123-156(262)204-108(67-122(233)234)146(252)219-128(88(11)229)160(266)217-124(83(6)14-2)161(267)221-61-32-44-119(221)155(261)199-97(39-21-26-55-170)136(242)206-110(71-223)147(253)194-101(43-31-60-186-166(180)181)138(244)211-117-78-274-273-75-114-152(258)196-99(41-29-58-184-164(176)177)132(238)191-98(40-22-27-56-171)141(247)218-127(87(10)228)159(265)213-113(131(237)187-69-121(232)215-125(85(8)226)158(264)214-118(162(268)269)79-276-275-77-116(153(259)216-123)212-150(256)109(70-222)205-130(236)93(172)35-28-57-183-163(174)175)74-271-272-76-115(210-139(245)102(49-50-120(173)231)197-143(249)105(64-89-33-16-15-17-34-89)200-129(235)84(7)189-157(263)126(86(9)227)220-154(117)260)151(257)195-95(37-19-24-53-168)134(240)203-107(66-91-68-182-80-188-91)145(251)208-112(73-225)149(255)198-103(51-62-270-12)140(246)190-94(36-18-23-52-167)133(239)202-106(65-90-45-47-92(230)48-46-90)144(250)192-100(42-30-59-185-165(178)179)135(241)201-104(63-81(3)4)142(248)207-111(72-224)148(254)193-96(137(243)209-114)38-20-25-54-169/h15-17,33-34,45-48,68,80-88,93-119,123-128,222-230H,13-14,18-32,35-44,49-67,69-79,167-172H2,1-12H3,(H2,173,231)(H,182,188)(H,187,237)(H,189,263)(H,190,246)(H,191,238)(H,192,250)(H,193,254)(H,194,253)(H,195,257)(H,196,258)(H,197,249)(H,198,255)(H,199,261)(H,200,235)(H,201,241)(H,202,239)(H,203,240)(H,204,262)(H,205,236)(H,206,242)(H,207,248)(H,208,251)(H,209,243)(H,210,245)(H,211,244)(H,212,256)(H,213,265)(H,214,264)(H,215,232)(H,216,259)(H,217,266)(H,218,247)(H,219,252)(H,220,260)(H,233,234)(H,268,269)(H4,174,175,183)(H4,176,177,184)(H4,178,179,185)(H4,180,181,186)/t82-,83-,84-,85+,86+,87+,88+,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-,119-,123-,124-,125-,126-,127-,128-/m0/s1
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InChIKey |
HWOSZLZJQKYXHL-JYYSZMBKSA-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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PubChem ID | |||||||||||||||||||
ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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