General Information of the Compound
| Compound ID |
CP0676320
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| Compound Name |
(3S)-3-amino-3-{[(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-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pentyl]carbamoyl}-22,36,95-tris(4-aminobutyl)-4-[(2S)-butan-2-yl]-45,69,92-tris(3-carbamimidamidopropyl)-16,60-bis(carbamoylmethyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-86-methyl-57,80-bis(2-methylpropyl)-89-[2-(methylsulfanyl)ethyl]-2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96,103-octacosaoxo-54-(propan-2-yl)-27,28,74,75,99,100-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97,102-octacosaazapentacyclo[49.46.4.2^{25,72}.0^{6,10}.0^{63,67}]103n-77-yl]carbamoyl}propanoic acid
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| Structure |
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| Formula |
C170H267N53O45S7
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| Molecular Weight |
3997.801
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)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](C)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](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=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
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| InChI |
InChI=1S/C170H267N53O45S7/c1-14-87(10)133-167(268)223-59-32-45-124(223)162(263)209-115(71-130(234)235)151(252)206-112(68-125(176)227)148(249)207-114(70-129(232)233)150(251)197-101(40-23-27-54-174)143(244)213-120-79-273-271-77-118(155(256)199-99(38-21-25-52-172)140(241)204-109(64-91-46-48-94(226)49-47-91)153(254)219-131(85(6)7)163(264)201-106(135(178)236)63-90-33-16-15-17-34-90)215-146(247)110(65-92-72-189-97-36-19-18-35-95(92)97)205-141(242)98(37-20-24-51-171)196-147(248)111(66-93-73-185-82-191-93)210-165(266)134(89(12)225)221-145(246)103(42-29-56-187-169(181)182)198-154(255)116(75-224)211-158(259)121-80-274-275-81-122(160(261)220-133)214-142(243)100(39-22-26-53-173)194-139(240)102(41-28-55-186-168(179)180)195-144(245)104(50-60-269-13)193-136(237)88(11)192-127(229)74-190-138(239)107(61-83(2)3)202-157(258)117(212-137(238)96(175)67-128(230)231)76-270-272-78-119(216-159(120)260)156(257)200-105(43-30-57-188-170(183)184)166(267)222-58-31-44-123(222)161(262)208-113(69-126(177)228)149(250)203-108(62-84(4)5)152(253)218-132(86(8)9)164(265)217-121/h15-19,33-36,46-49,72-73,82-89,96,98-124,131-134,189,224-226H,14,20-32,37-45,50-71,74-81,171-175H2,1-13H3,(H2,176,227)(H2,177,228)(H2,178,236)(H,185,191)(H,190,239)(H,192,229)(H,193,237)(H,194,240)(H,195,245)(H,196,248)(H,197,251)(H,198,255)(H,199,256)(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,221,246)(H,230,231)(H,232,233)(H,234,235)(H4,179,180,186)(H4,181,182,187)(H4,183,184,188)/t87-,88-,89+,96-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,131-,132-,133-,134-/m0/s1
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| InChIKey |
TYMNDVNXGLWNPZ-XXWVQHFSSA-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