General Information of the Compound
| Compound ID |
CP0213211
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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-benzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69-tris(3-carbamimidamidopropyl)-96-(2-carboxyethyl)-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 |
C162H270N52O50S7
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| Molecular Weight |
3970.725
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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](CCC(O)=O)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/C162H270N52O50S7/c1-14-78(5)119-152(257)197-103(65-118(228)229)142(247)212-124(85(12)222)156(261)210-120(79(6)15-2)157(262)214-60-31-42-114(214)151(256)193-92(37-21-25-54-165)133(238)200-106(69-217)144(249)188-96(41-30-59-180-162(175)176)134(239)203-112-75-269-268-73-110-148(253)190-94(39-28-57-178-160(171)172)130(235)186-93(38-22-26-55-166)138(243)211-123(84(11)221)155(260)206-108(128(233)181-66-116(225)208-121(82(9)219)154(259)207-113(158(263)264)76-271-270-74-111(149(254)209-119)205-146(251)105(68-216)199-127(232)89(167)34-27-56-177-159(169)170)71-266-267-72-109(202-136(241)97(47-49-115(168)224)191-135(240)98(48-50-117(226)227)184-125(230)81(8)183-153(258)122(83(10)220)213-150(112)255)147(252)189-90(35-19-23-52-163)129(234)182-80(7)126(231)198-104(67-215)143(248)192-99(51-61-265-13)137(242)185-91(36-20-24-53-164)131(236)195-102(64-87-43-45-88(223)46-44-87)140(245)187-95(40-29-58-179-161(173)174)132(237)194-100(62-77(3)4)139(244)201-107(70-218)145(250)196-101(141(246)204-110)63-86-32-17-16-18-33-86/h16-18,32-33,43-46,77-85,89-114,119-124,215-223H,14-15,19-31,34-42,47-76,163-167H2,1-13H3,(H2,168,224)(H,181,233)(H,182,234)(H,183,258)(H,184,230)(H,185,242)(H,186,235)(H,187,245)(H,188,249)(H,189,252)(H,190,253)(H,191,240)(H,192,248)(H,193,256)(H,194,237)(H,195,236)(H,196,250)(H,197,257)(H,198,231)(H,199,232)(H,200,238)(H,201,244)(H,202,241)(H,203,239)(H,204,246)(H,205,251)(H,206,260)(H,207,259)(H,208,225)(H,209,254)(H,210,261)(H,211,243)(H,212,247)(H,213,255)(H,226,227)(H,228,229)(H,263,264)(H4,169,170,177)(H4,171,172,178)(H4,173,174,179)(H4,175,176,180)/t78-,79-,80-,81-,82+,83+,84+,85+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,119-,120-,121-,122-,123-,124-/m0/s1
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| InChIKey |
NAWHDDMQVAJNNL-AVUMVKDCSA-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