General Information of the Compound
| Compound ID |
CP0434632
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| Compound Name |
(3S)-3-amino-4-oxo-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)-22,36,95-tris(4-aminobutyl)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-16,60-bis(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-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]butanoic acid
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| Structure |
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| Formula |
C173H274N54O45S7
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| Molecular Weight |
4054.897
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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](CCCNC(N)=N)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](CCCCN)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/C173H274N54O45S7/c1-13-90(10)136-170(272)227-62-33-47-127(227)165(267)213-118(74-133(238)239)154(256)210-115(71-128(180)231)151(253)211-117(73-132(236)237)153(255)201-104(42-23-28-57-178)145(247)217-123-82-277-275-80-121(158(260)203-102(40-21-26-55-176)142(244)208-112(67-93-48-50-96(230)51-49-93)156(258)223-134(88(6)7)166(268)197-100(138(182)240)38-19-24-53-174)219-149(251)113(68-94-75-193-99-37-18-17-36-97(94)99)209-143(245)101(39-20-25-54-175)200-150(252)114(69-95-76-189-85-195-95)214-168(270)137(91(11)229)225-147(249)106(44-30-59-191-172(185)186)202-157(259)119(78-228)215-161(263)124-83-278-279-84-125(163(265)224-136)218-144(246)103(41-22-27-56-177)198-141(243)105(43-29-58-190-171(183)184)199-146(248)107(52-63-273-12)204-148(250)111(66-92-34-15-14-16-35-92)196-130(233)77-194-140(242)109(64-86(2)3)206-160(262)120(216-139(241)98(179)70-131(234)235)79-274-276-81-122(220-162(123)264)159(261)205-108(45-31-60-192-173(187)188)169(271)226-61-32-46-126(226)164(266)212-116(72-129(181)232)152(254)207-110(65-87(4)5)155(257)222-135(89(8)9)167(269)221-124/h14-18,34-37,48-51,75-76,85-91,98,100-127,134-137,193,228-230H,13,19-33,38-47,52-74,77-84,174-179H2,1-12H3,(H2,180,231)(H2,181,232)(H2,182,240)(H,189,195)(H,194,242)(H,196,233)(H,197,268)(H,198,243)(H,199,248)(H,200,252)(H,201,255)(H,202,259)(H,203,260)(H,204,250)(H,205,261)(H,206,262)(H,207,254)(H,208,244)(H,209,245)(H,210,256)(H,211,253)(H,212,266)(H,213,267)(H,214,270)(H,215,263)(H,216,241)(H,217,247)(H,218,246)(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+,98-,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-,125-,126-,127-,134-,135-,136-,137-/m0/s1
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| InChIKey |
LNRZWNOCKHUDQP-HOKQNVOBSA-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