General Information of the Compound
| Compound ID |
CP0508928
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| Compound Name |
(3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-4,22,36,95-tetrakis(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-86-benzyl-45,69,92-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-54-propan-2-yl-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-77-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C176H272N54O45S7
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| Molecular Weight |
4088.914
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| Canonical SMILES |
CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(C)C)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](CCCCN)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC2=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@@H](N)CC(O)=O
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| InChI |
InChI=1S/C176H272N54O45S7/c1-89(2)66-113-143(245)197-80-134(236)199-115(69-95-36-15-12-16-37-95)151(253)206-109(54-65-276-10)149(251)201-107(45-29-60-193-174(186)187)144(246)200-105(42-21-26-57-179)147(249)221-126-84-279-282-87-129-165(267)219-123(81-231)160(262)204-108(46-30-61-194-175(188)189)150(252)228-140(93(9)232)171(273)218-118(72-98-79-192-88-198-98)153(255)202-103(40-19-24-55-177)146(248)213-117(71-97-78-196-102-39-18-17-38-100(97)102)152(254)223-125(161(263)205-104(41-20-25-56-178)145(247)212-116(70-96-50-52-99(233)53-51-96)159(261)227-138(91(5)6)169(271)209-112(141(185)243)68-94-34-13-11-14-35-94)83-278-281-86-128(222-148(250)106(43-22-27-58-180)203-156(258)121(76-136(239)240)215-154(256)119(74-132(183)234)214-157(259)122(77-137(241)242)217-168(270)131-49-33-63-229(131)172(274)110(207-162(126)264)44-23-28-59-181)166(268)224-127(85-280-277-82-124(164(266)210-113)220-142(244)101(182)73-135(237)238)163(265)208-111(47-31-62-195-176(190)191)173(275)230-64-32-48-130(230)167(269)216-120(75-133(184)235)155(257)211-114(67-90(3)4)158(260)226-139(92(7)8)170(272)225-129/h11-18,34-39,50-53,78-79,88-93,101,103-131,138-140,196,231-233H,19-33,40-49,54-77,80-87,177-182H2,1-10H3,(H2,183,234)(H2,184,235)(H2,185,243)(H,192,198)(H,197,245)(H,199,236)(H,200,246)(H,201,251)(H,202,255)(H,203,258)(H,204,262)(H,205,263)(H,206,253)(H,207,264)(H,208,265)(H,209,271)(H,210,266)(H,211,257)(H,212,247)(H,213,248)(H,214,259)(H,215,256)(H,216,269)(H,217,270)(H,218,273)(H,219,267)(H,220,244)(H,221,249)(H,222,250)(H,223,254)(H,224,268)(H,225,272)(H,226,260)(H,227,261)(H,228,252)(H,237,238)(H,239,240)(H,241,242)(H4,186,187,193)(H4,188,189,194)(H4,190,191,195)/t93-,101+,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+,129+,130+,131+,138+,139+,140+/m1/s1
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| InChIKey |
SIQVLFNOGUCFMZ-ORMNPGJBSA-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: PT01105, Sodium channel protein type 5 subunit alpha
Protein ID: PT01000, Sodium channel protein type 9 subunit alpha