General Information of the Compound
| Compound ID |
CP0126200
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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]-75-(aminomethyl)-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-4-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 |
C166H268N54O48S7
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| Molecular Weight |
4012.769
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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](CN)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/C166H268N54O48S7/c1-13-81(5)123-156(261)202-107(65-122(232)233)145(250)218-128(87(11)228)160(265)216-124(82(6)14-2)161(266)220-58-31-43-119(220)155(260)196-95(38-22-25-52-168)135(240)205-110(70-222)147(252)191-99(42-30-57-185-166(179)180)136(241)209-117-77-273-272-75-115-152(257)193-97(40-28-55-183-164(175)176)132(237)189-96(39-23-26-53-169)139(244)217-127(86(10)227)159(264)212-113(131(236)186-68-121(231)214-125(84(8)225)158(263)213-118(162(267)268)78-275-274-76-116(153(258)215-123)211-150(255)109(69-221)204-130(235)93(171)36-27-54-182-163(173)174)73-270-271-74-114(208-137(242)100(48-49-120(172)230)194-141(246)103(61-88-32-17-15-18-33-88)197-129(234)83(7)188-157(262)126(85(9)226)219-154(117)259)151(256)192-94(37-21-24-51-167)133(238)201-106(64-91-67-181-79-187-91)144(249)207-111(71-223)148(253)195-101(50-59-269-12)138(243)203-108(66-170)146(251)199-105(63-90-44-46-92(229)47-45-90)142(247)190-98(41-29-56-184-165(177)178)134(239)198-102(60-80(3)4)140(245)206-112(72-224)149(254)200-104(143(248)210-115)62-89-34-19-16-20-35-89/h15-20,32-35,44-47,67,79-87,93-119,123-128,221-229H,13-14,21-31,36-43,48-66,68-78,167-171H2,1-12H3,(H2,172,230)(H,181,187)(H,186,236)(H,188,262)(H,189,237)(H,190,247)(H,191,252)(H,192,256)(H,193,257)(H,194,246)(H,195,253)(H,196,260)(H,197,234)(H,198,239)(H,199,251)(H,200,254)(H,201,238)(H,202,261)(H,203,243)(H,204,235)(H,205,240)(H,206,245)(H,207,249)(H,208,242)(H,209,241)(H,210,248)(H,211,255)(H,212,264)(H,213,263)(H,214,231)(H,215,258)(H,216,265)(H,217,244)(H,218,250)(H,219,259)(H,232,233)(H,267,268)(H4,173,174,182)(H4,175,176,183)(H4,177,178,184)(H4,179,180,185)/t81-,82-,83-,84+,85+,86+,87+,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 |
PFWOJTLVNOZSGQ-RIMJLNMDSA-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