General Information of the Compound
| Compound ID |
CP0921604
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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)-86-benzyl-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)-89-methyl-57,80-bis(2-methylpropyl)-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 |
C174H267N53O45S6
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| Molecular Weight |
4013.778
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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](Cc4ccccc4)C(=O)N[C@@H](C)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/C174H267N53O45S6/c1-13-90(10)137-171(272)227-62-34-49-128(227)166(267)213-119(74-134(238)239)155(256)210-116(71-129(180)231)152(253)211-118(73-133(236)237)154(255)201-105(44-25-29-57-178)147(248)217-124-82-276-274-80-122(159(260)203-103(42-23-27-55-176)144(245)208-113(67-95-50-52-98(230)53-51-95)157(258)223-135(88(6)7)167(268)205-109(139(182)240)65-93-35-16-14-17-36-93)219-150(251)114(68-96-75-193-101-40-21-20-39-99(96)101)209-145(246)102(41-22-26-54-175)200-151(252)115(69-97-76-189-85-195-97)214-169(270)138(92(12)229)225-148(249)107(46-31-59-191-173(185)186)202-158(259)120(78-228)215-162(263)125-83-277-278-84-126(164(265)224-137)218-146(247)104(43-24-28-56-177)199-143(244)106(45-30-58-190-172(183)184)198-140(241)91(11)196-149(250)112(66-94-37-18-15-19-38-94)197-131(233)77-194-142(243)110(63-86(2)3)206-161(262)121(216-141(242)100(179)70-132(234)235)79-273-275-81-123(220-163(124)264)160(261)204-108(47-32-60-192-174(187)188)170(271)226-61-33-48-127(226)165(266)212-117(72-130(181)232)153(254)207-111(64-87(4)5)156(257)222-136(89(8)9)168(269)221-125/h14-21,35-40,50-53,75-76,85-92,100,102-128,135-138,193,228-230H,13,22-34,41-49,54-74,77-84,175-179H2,1-12H3,(H2,180,231)(H2,181,232)(H2,182,240)(H,189,195)(H,194,243)(H,196,250)(H,197,233)(H,198,241)(H,199,244)(H,200,252)(H,201,255)(H,202,259)(H,203,260)(H,204,261)(H,205,268)(H,206,262)(H,207,254)(H,208,245)(H,209,246)(H,210,256)(H,211,253)(H,212,266)(H,213,267)(H,214,270)(H,215,263)(H,216,242)(H,217,248)(H,218,247)(H,219,251)(H,220,264)(H,221,269)(H,222,257)(H,223,258)(H,224,265)(H,225,249)(H,234,235)(H,236,237)(H,238,239)(H4,183,184,190)(H4,185,186,191)(H4,187,188,192)/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 |
FYQOBVUBULRCQL-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