General Information of the Compound
| Compound ID |
CP0534148
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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)-30,36,68-tris(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)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C166H246N48O40S6
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| Molecular Weight |
3746.492
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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](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](CCc1ccccc1)C(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC#C
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| InChI |
InChI=1S/C166H246N48O40S6/c1-9-11-38-104-143(234)204-120(73-94-77-185-102-41-20-17-37-98(94)102)155(246)214-134(89(8)216)163(254)213-128-85-260-256-81-124-157(248)196-108(45-24-28-64-170)144(235)202-116(69-87(5)6)150(241)205-119(72-93-76-184-101-40-19-16-36-97(93)101)153(244)211-125(158(249)197-110(47-30-66-181-165(176)177)142(233)190-105(42-21-25-61-167)141(232)199-114(57-60-132(222)223)147(238)189-103(135(173)226)54-51-90-33-13-12-14-34-90)82-257-255-80-123(208-136(227)88(7)187-139(230)109(46-29-65-180-164(174)175)192-140(231)106(43-22-26-62-168)195-156(247)122(79-215)207-154(245)121(74-133(224)225)206-161(128)252)162(253)212-127(159(250)198-112(56-59-131(220)221)138(229)186-78-130(219)188-115(68-86(3)4)149(240)194-111(146(237)209-124)48-31-67-182-166(178)179)84-259-258-83-126(210-151(242)117(201-137(228)99(171)32-10-2)70-91-49-52-95(217)53-50-91)160(251)200-113(55-58-129(172)218)148(239)191-107(44-23-27-63-169)145(236)203-118(152(243)193-104)71-92-75-183-100-39-18-15-35-96(92)100/h2,12-20,33-37,39-41,49-50,52-53,75-77,86-89,99,103-128,134,183-185,215-217H,9,11,21-32,38,42-48,51,54-74,78-85,167-171H2,1,3-8H3,(H2,172,218)(H2,173,226)(H,186,229)(H,187,230)(H,188,219)(H,189,238)(H,190,233)(H,191,239)(H,192,231)(H,193,243)(H,194,240)(H,195,247)(H,196,248)(H,197,249)(H,198,250)(H,199,232)(H,200,251)(H,201,228)(H,202,235)(H,203,236)(H,204,234)(H,205,241)(H,206,252)(H,207,245)(H,208,227)(H,209,237)(H,210,242)(H,211,244)(H,212,253)(H,213,254)(H,214,246)(H,220,221)(H,222,223)(H,224,225)(H4,174,175,180)(H4,176,177,181)(H4,178,179,182)/t88-,89+,99-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,134-/m0/s1
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| InChIKey |
AHWSGUQUIABDFY-RRIOGTMSSA-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