General Information of the Compound
| Compound ID |
CP0185748
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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)-10,51,75,87,96-pentakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60-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]-84,99-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 |
C163H275N53O48S7
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| Molecular Weight |
3969.785
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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](CCCCN)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](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](C)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/C163H275N53O48S7/c1-14-80(5)120-153(257)199-105(67-119(228)229)143(247)214-125(87(12)224)157(261)212-121(81(6)15-2)158(262)216-62-33-45-116(216)152(256)195-95(40-22-27-56-167)135(239)202-108(71-219)145(249)190-99(44-32-61-182-163(177)178)136(240)205-114-77-269-268-75-112-149(253)192-97(42-30-59-180-161(173)174)132(236)188-96(41-23-28-57-168)139(243)213-124(86(11)223)156(260)208-110(129(233)183-68-118(227)210-122(84(9)221)155(259)209-115(159(263)264)78-271-270-76-113(150(254)211-120)207-147(251)107(70-218)201-128(232)91(169)36-29-58-179-160(171)172)73-266-267-74-111(204-137(241)100(50-51-117(170)226)193-131(235)93(38-20-25-54-165)186-126(230)83(8)185-154(258)123(85(10)222)215-151(114)255)148(252)191-92(37-19-24-53-164)130(234)184-82(7)127(231)200-106(69-217)144(248)194-101(52-63-265-13)138(242)187-94(39-21-26-55-166)133(237)197-104(66-89-46-48-90(225)49-47-89)141(245)189-98(43-31-60-181-162(175)176)134(238)196-102(64-79(3)4)140(244)203-109(72-220)146(250)198-103(142(246)206-112)65-88-34-17-16-18-35-88/h16-18,34-35,46-49,79-87,91-116,120-125,217-225H,14-15,19-33,36-45,50-78,164-169H2,1-13H3,(H2,170,226)(H,183,233)(H,184,234)(H,185,258)(H,186,230)(H,187,242)(H,188,236)(H,189,245)(H,190,249)(H,191,252)(H,192,253)(H,193,235)(H,194,248)(H,195,256)(H,196,238)(H,197,237)(H,198,250)(H,199,257)(H,200,231)(H,201,232)(H,202,239)(H,203,244)(H,204,241)(H,205,240)(H,206,246)(H,207,251)(H,208,260)(H,209,259)(H,210,227)(H,211,254)(H,212,261)(H,213,243)(H,214,247)(H,215,255)(H,228,229)(H,263,264)(H4,171,172,179)(H4,173,174,180)(H4,175,176,181)(H4,177,178,182)/t80-,81-,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-,120-,121-,122-,123-,124-,125-/m0/s1
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| InChIKey |
ZQSYZKYEPKGXSL-RUWANUCXSA-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