General Information of the Compound
| Compound ID |
CP0101240
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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)-10,51,87-tris(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)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-75,99-dimethyl-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 |
C166H267N53O48S7
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| Molecular Weight |
3997.754
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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](C)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/C166H267N53O48S7/c1-14-81(5)123-156(260)202-108(66-122(231)232)146(250)217-128(88(12)227)160(264)215-124(82(6)15-2)161(265)219-59-32-44-119(219)155(259)196-96(39-23-26-53-168)137(241)204-110(70-221)147(251)191-100(43-31-58-184-166(178)179)138(242)208-117-77-272-271-75-115-152(256)193-98(41-29-56-182-164(174)175)134(238)189-97(40-24-27-54-169)140(244)216-127(87(11)226)159(263)211-113(132(236)185-68-121(230)213-125(85(9)224)158(262)212-118(162(266)267)78-274-273-76-116(153(257)214-123)210-150(254)109(69-220)203-131(235)94(170)37-28-55-181-163(172)173)73-269-270-74-114(207-139(243)101(49-50-120(171)229)194-143(247)104(62-89-33-18-16-19-34-89)197-130(234)84(8)188-157(261)126(86(10)225)218-154(117)258)151(255)192-95(38-22-25-52-167)135(239)201-107(65-92-67-180-79-186-92)145(249)206-111(71-222)148(252)195-102(51-60-268-13)133(237)187-83(7)129(233)198-105(64-91-45-47-93(228)48-46-91)142(246)190-99(42-30-57-183-165(176)177)136(240)199-103(61-80(3)4)141(245)205-112(72-223)149(253)200-106(144(248)209-115)63-90-35-20-17-21-36-90/h16-21,33-36,45-48,67,79-88,94-119,123-128,220-228H,14-15,22-32,37-44,49-66,68-78,167-170H2,1-13H3,(H2,171,229)(H,180,186)(H,185,236)(H,187,237)(H,188,261)(H,189,238)(H,190,246)(H,191,251)(H,192,255)(H,193,256)(H,194,247)(H,195,252)(H,196,259)(H,197,234)(H,198,233)(H,199,240)(H,200,253)(H,201,239)(H,202,260)(H,203,235)(H,204,241)(H,205,245)(H,206,249)(H,207,243)(H,208,242)(H,209,248)(H,210,254)(H,211,263)(H,212,262)(H,213,230)(H,214,257)(H,215,264)(H,216,244)(H,217,250)(H,218,258)(H,231,232)(H,266,267)(H4,172,173,181)(H4,174,175,182)(H4,176,177,183)(H4,178,179,184)/t81-,82-,83-,84-,85+,86+,87+,88+,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 |
FCNHGNSESJZBMO-BLDZXNRBSA-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