General Information of the Compound
| Compound ID |
CP0482009
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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]-30-benzyl-33-butyl-4,54-bis(3-carbamimidamidopropyl)-13-(2-carboxyethyl)-45-(carboxymethyl)-39-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-36,68-bis(1H-indol-3-ylmethyl)-57-methyl-7,71-bis(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 |
C160H245N47O40S6
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| Molecular Weight |
3659.411
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)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](CC(C)C)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(=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/C160H245N47O40S6/c1-11-14-38-97-137(227)196-113(70-90-73-178-96-40-21-19-37-93(90)96)149(239)207-128(86(10)209)157(247)205-121-81-253-249-77-117-151(241)188-101(44-25-29-61-164)138(228)194-109(66-83(6)7)144(234)197-112(69-89-72-177-95-39-20-18-36-92(89)95)147(237)203-118(152(242)189-103(46-31-63-175-159(170)171)136(226)182-98(41-22-26-58-161)135(225)191-107(54-57-125(215)216)142(232)206-127(129(167)219)84(8)13-3)78-250-248-76-116(200-130(220)85(9)180-133(223)102(45-30-62-174-158(168)169)184-134(224)99(42-23-27-59-162)187-150(240)115(75-208)199-148(238)114(71-126(217)218)198-155(121)245)156(246)204-120(153(243)190-105(53-56-124(213)214)132(222)179-74-123(212)181-108(65-82(4)5)143(233)186-104(140(230)201-117)47-32-64-176-160(172)173)80-252-251-79-119(202-146(236)110(193-131(221)94(165)33-12-2)68-88-48-50-91(210)51-49-88)154(244)192-106(52-55-122(166)211)141(231)183-100(43-24-28-60-163)139(229)195-111(145(235)185-97)67-87-34-16-15-17-35-87/h2,15-21,34-37,39-40,48-51,72-73,82-86,94,97-121,127-128,177-178,208-210H,11,13-14,22-33,38,41-47,52-71,74-81,161-165H2,1,3-10H3,(H2,166,211)(H2,167,219)(H,179,222)(H,180,223)(H,181,212)(H,182,226)(H,183,231)(H,184,224)(H,185,235)(H,186,233)(H,187,240)(H,188,241)(H,189,242)(H,190,243)(H,191,225)(H,192,244)(H,193,221)(H,194,228)(H,195,229)(H,196,227)(H,197,234)(H,198,245)(H,199,238)(H,200,220)(H,201,230)(H,202,236)(H,203,237)(H,204,246)(H,205,247)(H,206,232)(H,207,239)(H,213,214)(H,215,216)(H,217,218)(H4,168,169,174)(H4,170,171,175)(H4,172,173,176)/t84-,85-,86+,94-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,127-,128-/m0/s1
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| InChIKey |
QGQKYSJJEUMYCP-UBIXYABXSA-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