General Information of the Compound
| Compound ID |
CP0428556
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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]-22,36,95-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-69,92-bis(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-45-methyl-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 |
C173H264N50O45S7
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| Molecular Weight |
3988.789
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C1=O)C(C)C
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| InChI |
InChI=1S/C173H264N50O45S7/c1-14-90(10)137-171(268)223-61-34-48-128(223)166(263)209-119(74-134(234)235)155(252)206-116(71-129(179)227)152(249)207-118(73-133(232)233)154(251)197-105(44-26-30-57-177)147(244)213-124-82-273-271-80-122(159(256)198-103(42-24-28-55-175)144(241)204-113(67-95-49-51-98(226)52-50-95)157(254)219-135(88(6)7)167(264)201-109(139(181)236)65-93-35-17-15-18-36-93)215-150(247)114(68-96-75-189-101-40-22-21-39-99(96)101)205-145(242)102(41-23-27-54-174)196-151(248)115(69-97-76-186-85-191-97)210-169(266)138(92(12)225)221-140(237)91(11)192-158(255)120(78-224)211-162(259)125-83-274-275-84-126(164(261)220-137)214-146(243)104(43-25-29-56-176)194-143(240)106(45-31-58-187-172(182)183)195-148(245)107(53-62-269-13)199-149(246)112(66-94-37-19-16-20-38-94)193-131(229)77-190-142(239)110(63-86(2)3)202-161(258)121(212-141(238)100(178)70-132(230)231)79-270-272-81-123(216-163(124)260)160(257)200-108(46-32-59-188-173(184)185)170(267)222-60-33-47-127(222)165(262)208-117(72-130(180)228)153(250)203-111(64-87(4)5)156(253)218-136(89(8)9)168(265)217-125/h15-22,35-40,49-52,75-76,85-92,100,102-128,135-138,189,224-226H,14,23-34,41-48,53-74,77-84,174-178H2,1-13H3,(H2,179,227)(H2,180,228)(H2,181,236)(H,186,191)(H,190,239)(H,192,255)(H,193,229)(H,194,240)(H,195,245)(H,196,248)(H,197,251)(H,198,256)(H,199,246)(H,200,257)(H,201,264)(H,202,258)(H,203,250)(H,204,241)(H,205,242)(H,206,252)(H,207,249)(H,208,262)(H,209,263)(H,210,266)(H,211,259)(H,212,238)(H,213,244)(H,214,243)(H,215,247)(H,216,260)(H,217,265)(H,218,253)(H,219,254)(H,220,261)(H,221,237)(H,230,231)(H,232,233)(H,234,235)(H4,182,183,187)(H4,184,185,188)/t90-,91-,92+,100-,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-,128-,135-,136-,137-,138-/m0/s1
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| InChIKey |
QWDGXHKGDVPQSG-ZZFUMOBZSA-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