General Information of the Compound
| Compound ID |
CP0530659
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| Compound Name |
(4S)-4-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,51S,54S,57S,60R,65R,68S,71S,74S)-27,51,74-tris(4-aminobutyl)-24-(3-amino-3-oxopropyl)-21-[[(2S)-2-[[(2S)-2-aminopent-4-ynoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-71-[(2S)-butan-2-yl]-33-butyl-4,54-bis(3-carbamimidamidopropyl)-13-(2-carboxyethyl)-45-(carboxymethyl)-39-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-30,36,68-tris(1H-indol-3-ylmethyl)-57-methyl-7-(2-methylpropyl)-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,81-tricosaoxo-18,19,62,63,78,79-hexathia-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,66,69,72,75,82-tricosazatricyclo[40.34.4.216,60]dooctacontane-65-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]-5-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C162H246N48O40S6
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| Molecular Weight |
3698.448
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC2=O)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC#C
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| InChI |
InChI=1S/C162H246N48O40S6/c1-11-15-37-99-139(230)198-114(69-90-73-181-98-40-21-18-36-94(90)98)150(241)210-130(86(10)212)159(250)207-122-81-256-252-77-118-152(243)191-103(44-25-29-61-166)143(234)209-129(84(8)14-4)158(249)200-113(68-89-72-180-97-39-20-17-35-93(89)97)148(239)205-119(153(244)192-105(46-31-63-177-161(172)173)138(229)185-100(41-22-26-58-163)137(228)194-109(54-57-126(218)219)144(235)208-128(131(169)222)83(7)13-3)78-253-251-76-117(202-132(223)85(9)183-135(226)104(45-30-62-176-160(170)171)187-136(227)101(42-23-27-59-164)190-151(242)116(75-211)201-149(240)115(70-127(220)221)199-156(122)247)157(248)206-121(154(245)193-107(53-56-125(216)217)134(225)182-74-124(215)184-110(65-82(5)6)145(236)189-106(141(232)203-118)47-32-64-178-162(174)175)80-255-254-79-120(204-146(237)111(196-133(224)95(167)33-12-2)66-87-48-50-91(213)51-49-87)155(246)195-108(52-55-123(168)214)142(233)186-102(43-24-28-60-165)140(231)197-112(147(238)188-99)67-88-71-179-96-38-19-16-34-92(88)96/h2,16-21,34-36,38-40,48-51,71-73,82-86,95,99-122,128-130,179-181,211-213H,11,13-15,22-33,37,41-47,52-70,74-81,163-167H2,1,3-10H3,(H2,168,214)(H2,169,222)(H,182,225)(H,183,226)(H,184,215)(H,185,229)(H,186,233)(H,187,227)(H,188,238)(H,189,236)(H,190,242)(H,191,243)(H,192,244)(H,193,245)(H,194,228)(H,195,246)(H,196,224)(H,197,231)(H,198,230)(H,199,247)(H,200,249)(H,201,240)(H,202,223)(H,203,232)(H,204,237)(H,205,239)(H,206,248)(H,207,250)(H,208,235)(H,209,234)(H,210,241)(H,216,217)(H,218,219)(H,220,221)(H4,170,171,176)(H4,172,173,177)(H4,174,175,178)/t83-,84-,85-,86+,95-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,128-,129-,130-/m0/s1
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| InChIKey |
BQVSSPNOFJNEHA-YFYPXOMYSA-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: PT03043, Sodium channel protein type 4 subunit alpha
Protein ID: PT01000, Sodium channel protein type 9 subunit alpha