General Information of the Compound
| Compound ID |
CP0513383
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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)-71-cyclohexyl-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 |
C164H248N48O40S6
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| Molecular Weight |
3724.486
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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](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)C1CCCCC1)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/C164H248N48O40S6/c1-9-12-39-101-141(232)200-116(71-92-75-183-100-42-21-18-38-96(92)100)152(243)211-131(87(8)214)160(251)209-124-83-258-254-79-120-154(245)193-105(46-25-29-63-168)145(236)212-132(89-34-14-13-15-35-89)161(252)202-115(70-91-74-182-99-41-20-17-37-95(91)99)150(241)207-121(155(246)194-107(48-31-65-179-163(174)175)140(231)187-102(43-22-26-60-165)139(230)196-111(56-59-128(220)221)146(237)210-130(133(171)224)85(6)11-3)80-255-253-78-119(204-134(225)86(7)185-137(228)106(47-30-64-178-162(172)173)189-138(229)103(44-23-27-61-166)192-153(244)118(77-213)203-151(242)117(72-129(222)223)201-158(124)249)159(250)208-123(156(247)195-109(55-58-127(218)219)136(227)184-76-126(217)186-112(67-84(4)5)147(238)191-108(143(234)205-120)49-32-66-180-164(176)177)82-257-256-81-122(206-148(239)113(198-135(226)97(169)33-10-2)68-88-50-52-93(215)53-51-88)157(248)197-110(54-57-125(170)216)144(235)188-104(45-24-28-62-167)142(233)199-114(149(240)190-101)69-90-73-181-98-40-19-16-36-94(90)98/h2,16-21,36-38,40-42,50-53,73-75,84-87,89,97,101-124,130-132,181-183,213-215H,9,11-15,22-35,39,43-49,54-72,76-83,165-169H2,1,3-8H3,(H2,170,216)(H2,171,224)(H,184,227)(H,185,228)(H,186,217)(H,187,231)(H,188,235)(H,189,229)(H,190,240)(H,191,238)(H,192,244)(H,193,245)(H,194,246)(H,195,247)(H,196,230)(H,197,248)(H,198,226)(H,199,233)(H,200,232)(H,201,249)(H,202,252)(H,203,242)(H,204,225)(H,205,234)(H,206,239)(H,207,241)(H,208,250)(H,209,251)(H,210,237)(H,211,243)(H,212,236)(H,218,219)(H,220,221)(H,222,223)(H4,172,173,178)(H4,174,175,179)(H4,176,177,180)/t85-,86-,87+,97-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,130-,131-,132-/m0/s1
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| InChIKey |
QEITUNTXHQTCMZ-QTIHEQRVSA-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