General Information of the Compound
| Compound ID |
CP0408543
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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]-33,71-dibutyl-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](CCCCN)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)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](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC3=O)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC#C)[C@@H](C)O
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| InChI |
InChI=1S/C162H246N48O40S6/c1-10-14-37-99-140(231)199-114(69-89-73-180-97-40-20-17-35-93(89)97)149(240)206-120(154(245)193-106(47-31-64-177-161(172)173)139(230)186-101(42-22-26-59-163)138(229)195-110(55-58-127(218)219)145(236)209-129(131(169)222)84(7)13-4)79-253-251-77-118-158(249)207-122-81-255-254-80-121(205-147(238)112(197-133(224)95(167)33-12-3)67-87-49-51-91(213)52-50-87)156(247)196-109(53-56-124(168)214)144(235)187-104(45-25-29-62-166)142(233)198-113(68-88-72-179-96-39-19-16-34-92(88)96)148(239)189-100(38-15-11-2)141(232)200-115(70-90-74-181-98-41-21-18-36-94(90)98)151(242)210-130(86(9)212)159(250)208-123(157(248)201-116(71-128(220)221)150(241)202-117(76-211)152(243)191-102(43-23-27-60-164)136(227)188-105(46-30-63-176-160(170)171)135(226)183-85(8)132(223)203-118)82-256-252-78-119(153(244)192-103(137(228)185-99)44-24-28-61-165)204-143(234)107(48-32-65-178-162(174)175)190-146(237)111(66-83(5)6)184-125(215)75-182-134(225)108(194-155(122)246)54-57-126(216)217/h3,16-21,34-36,39-41,49-52,72-74,83-86,95,99-123,129-130,179-181,211-213H,10-11,13-15,22-33,37-38,42-48,53-71,75-82,163-167H2,1-2,4-9H3,(H2,168,214)(H2,169,222)(H,182,225)(H,183,226)(H,184,215)(H,185,228)(H,186,230)(H,187,235)(H,188,227)(H,189,239)(H,190,237)(H,191,243)(H,192,244)(H,193,245)(H,194,246)(H,195,229)(H,196,247)(H,197,224)(H,198,233)(H,199,231)(H,200,232)(H,201,248)(H,202,241)(H,203,223)(H,204,234)(H,205,238)(H,206,240)(H,207,249)(H,208,250)(H,209,236)(H,210,242)(H,216,217)(H,218,219)(H,220,221)(H4,170,171,176)(H4,172,173,177)(H4,174,175,178)/t84-,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-,123-,129-,130-/m0/s1
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| InChIKey |
WGQMMWFPSAVNAJ-YQTLIQRNSA-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