General Information of the Compound
| Compound ID |
CP0486186
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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-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-30-(2-phenylethyl)-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 |
C161H247N47O40S6
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| Molecular Weight |
3673.438
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@H](CCc2ccccc2)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/C161H247N47O40S6/c1-11-14-38-98-139(229)197-114(71-91-74-179-97-40-21-19-37-94(91)97)150(240)208-129(87(10)210)158(248)206-122-82-254-250-78-118-152(242)189-102(44-25-29-63-165)140(230)196-111(68-84(6)7)146(236)198-113(70-90-73-178-96-39-20-18-36-93(90)96)148(238)204-119(153(243)190-104(46-31-65-176-160(171)172)138(228)184-99(41-22-26-60-162)137(227)193-109(56-59-126(216)217)144(234)207-128(130(168)220)85(8)13-3)79-251-249-77-117(201-131(221)86(9)181-134(224)103(45-30-64-175-159(169)170)186-135(225)101(43-24-28-62-164)188-151(241)116(76-209)200-149(239)115(72-127(218)219)199-156(122)246)157(247)205-121(154(244)191-106(55-58-125(214)215)133(223)180-75-124(213)182-110(67-83(4)5)145(235)187-105(141(231)202-118)47-32-66-177-161(173)174)81-253-252-80-120(203-147(237)112(195-132(222)95(166)33-12-2)69-89-48-51-92(211)52-49-89)155(245)194-108(54-57-123(167)212)143(233)185-100(42-23-27-61-163)136(226)192-107(142(232)183-98)53-50-88-34-16-15-17-35-88/h2,15-21,34-37,39-40,48-49,51-52,73-74,83-87,95,98-122,128-129,178-179,209-211H,11,13-14,22-33,38,41-47,50,53-72,75-82,162-166H2,1,3-10H3,(H2,167,212)(H2,168,220)(H,180,223)(H,181,224)(H,182,213)(H,183,232)(H,184,228)(H,185,233)(H,186,225)(H,187,235)(H,188,241)(H,189,242)(H,190,243)(H,191,244)(H,192,226)(H,193,227)(H,194,245)(H,195,222)(H,196,230)(H,197,229)(H,198,236)(H,199,246)(H,200,239)(H,201,221)(H,202,231)(H,203,237)(H,204,238)(H,205,247)(H,206,248)(H,207,234)(H,208,240)(H,214,215)(H,216,217)(H,218,219)(H4,169,170,175)(H4,171,172,176)(H4,173,174,177)/t85-,86-,87+,95-,98-,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-/m0/s1
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| InChIKey |
IVVQUXZDEFTOMS-FXNYBQPYSA-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