General Information of the Compound
| Compound ID |
CP0412171
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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-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C165H244N48O40S6
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| Molecular Weight |
3732.465
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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](Cc1ccccc1)C(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC#C
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| InChI |
InChI=1S/C165H244N48O40S6/c1-9-11-38-102-142(233)203-119(72-93-76-184-101-41-20-17-37-97(93)101)154(245)213-133(88(8)215)162(253)212-127-84-259-255-80-123-156(247)194-106(45-24-28-62-169)143(234)201-115(67-86(5)6)149(240)204-118(71-92-75-183-100-40-19-16-36-96(92)100)152(243)210-124(157(248)195-108(47-30-64-180-164(175)176)141(232)188-103(42-21-25-59-166)140(231)197-112(55-58-131(221)222)147(238)199-113(134(172)225)68-89-33-13-12-14-34-89)81-256-254-79-122(207-135(226)87(7)186-138(229)107(46-29-63-179-163(173)174)190-139(230)104(43-22-26-60-167)193-155(246)121(78-214)206-153(244)120(73-132(223)224)205-160(127)251)161(252)211-126(158(249)196-110(54-57-130(219)220)137(228)185-77-129(218)187-114(66-85(3)4)148(239)192-109(145(236)208-123)48-31-65-181-165(177)178)83-258-257-82-125(209-150(241)116(200-136(227)98(170)32-10-2)69-90-49-51-94(216)52-50-90)159(250)198-111(53-56-128(171)217)146(237)189-105(44-23-27-61-168)144(235)202-117(151(242)191-102)70-91-74-182-99-39-18-15-35-95(91)99/h2,12-20,33-37,39-41,49-52,74-76,85-88,98,102-127,133,182-184,214-216H,9,11,21-32,38,42-48,53-73,77-84,166-170H2,1,3-8H3,(H2,171,217)(H2,172,225)(H,185,228)(H,186,229)(H,187,218)(H,188,232)(H,189,237)(H,190,230)(H,191,242)(H,192,239)(H,193,246)(H,194,247)(H,195,248)(H,196,249)(H,197,231)(H,198,250)(H,199,238)(H,200,227)(H,201,234)(H,202,235)(H,203,233)(H,204,240)(H,205,251)(H,206,244)(H,207,226)(H,208,236)(H,209,241)(H,210,243)(H,211,252)(H,212,253)(H,213,245)(H,219,220)(H,221,222)(H,223,224)(H4,173,174,179)(H4,175,176,180)(H4,177,178,181)/t87-,88+,98-,102-,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-,133-/m0/s1
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| InChIKey |
WWSWLMWIXLNWHP-WIYTZKRRSA-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