General Information of the Compound
| Compound ID |
CP0357127
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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)-72-(2-carboxyethyl)-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 |
C165H272N54O49S7
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| Molecular Weight |
4020.789
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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](CCC(O)=O)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/C165H272N54O49S7/c1-13-81(5)122-155(261)202-106(66-121(232)233)145(251)217-127(87(11)227)159(265)215-123(82(6)14-2)160(266)219-60-33-46-117(219)154(260)197-94(41-23-27-54-168)135(241)204-108(70-221)146(252)191-98(45-32-59-184-165(178)179)136(242)208-115-77-273-272-75-113-151(257)193-96(43-30-57-182-163(174)175)132(238)189-95(42-24-28-55-169)140(246)216-126(86(10)226)158(264)211-111(130(236)185-68-119(229)213-124(84(8)224)157(263)212-116(161(267)268)78-275-274-76-114(152(258)214-122)210-149(255)107(69-220)203-129(235)91(170)38-29-56-181-162(172)173)73-270-271-74-112(207-138(244)99(47-49-118(171)228)195-142(248)103(63-88-34-17-15-18-35-88)198-128(234)83(7)187-156(262)125(85(9)225)218-153(115)259)150(256)192-93(40-22-26-53-167)133(239)201-105(65-90-67-180-79-186-90)144(250)206-109(71-222)147(253)196-101(51-61-269-12)139(245)188-92(39-21-25-52-166)131(237)194-100(48-50-120(230)231)137(243)190-97(44-31-58-183-164(176)177)134(240)199-102(62-80(3)4)141(247)205-110(72-223)148(254)200-104(143(249)209-113)64-89-36-19-16-20-37-89/h15-20,34-37,67,79-87,91-117,122-127,220-227H,13-14,21-33,38-66,68-78,166-170H2,1-12H3,(H2,171,228)(H,180,186)(H,185,236)(H,187,262)(H,188,245)(H,189,238)(H,190,243)(H,191,252)(H,192,256)(H,193,257)(H,194,237)(H,195,248)(H,196,253)(H,197,260)(H,198,234)(H,199,240)(H,200,254)(H,201,239)(H,202,261)(H,203,235)(H,204,241)(H,205,247)(H,206,250)(H,207,244)(H,208,242)(H,209,249)(H,210,255)(H,211,264)(H,212,263)(H,213,229)(H,214,258)(H,215,265)(H,216,246)(H,217,251)(H,218,259)(H,230,231)(H,232,233)(H,267,268)(H4,172,173,181)(H4,174,175,182)(H4,176,177,183)(H4,178,179,184)/t81-,82-,83-,84+,85+,86+,87+,91-,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-,122-,123-,124-,125-,126-,127-/m0/s1
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| InChIKey |
NRCDBIYMTNLKSI-WLPUCJAWSA-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