General Information of the Compound
| Compound ID |
CP0407480
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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-45,69,92-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-4,42-bis[(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 |
C174H267N53O46S7
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| Molecular Weight |
4061.844
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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]([C@@H](C)O)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/C174H267N53O46S7/c1-86(2)63-110-141(243)194-77-131(234)196-112(66-93-35-16-13-17-36-93)149(251)203-107(52-62-274-11)147(249)198-105(43-28-57-190-172(183)184)142(244)197-103(41-22-26-55-177)145(247)218-126-84-280-279-83-125-162(264)215-120(78-228)158(260)201-106(44-29-58-191-173(185)186)148(250)224-137(90(9)229)169(271)214-115(69-96-76-189-85-195-96)151(253)199-101(39-20-24-53-175)144(246)209-114(68-95-75-193-100-38-19-18-37-98(95)100)150(252)219-122(159(261)202-102(40-21-25-54-176)143(245)208-113(67-94-48-50-97(231)51-49-94)157(259)223-135(88(5)6)167(269)205-109(139(182)241)65-92-33-14-12-15-34-92)80-276-278-82-124(217-146(248)104(42-23-27-56-178)200-154(256)118(73-133(237)238)211-152(254)116(71-129(180)232)210-155(257)119(74-134(239)240)213-166(268)128-47-32-61-227(128)171(273)138(91(10)230)225-164(126)266)163(265)220-123(81-277-275-79-121(161(263)206-110)216-140(242)99(179)70-132(235)236)160(262)204-108(45-30-59-192-174(187)188)170(272)226-60-31-46-127(226)165(267)212-117(72-130(181)233)153(255)207-111(64-87(3)4)156(258)222-136(89(7)8)168(270)221-125/h12-19,33-38,48-51,75-76,85-91,99,101-128,135-138,193,228-231H,20-32,39-47,52-74,77-84,175-179H2,1-11H3,(H2,180,232)(H2,181,233)(H2,182,241)(H,189,195)(H,194,243)(H,196,234)(H,197,244)(H,198,249)(H,199,253)(H,200,256)(H,201,260)(H,202,261)(H,203,251)(H,204,262)(H,205,269)(H,206,263)(H,207,255)(H,208,245)(H,209,246)(H,210,257)(H,211,254)(H,212,267)(H,213,268)(H,214,271)(H,215,264)(H,216,242)(H,217,248)(H,218,247)(H,219,252)(H,220,265)(H,221,270)(H,222,258)(H,223,259)(H,224,250)(H,225,266)(H,235,236)(H,237,238)(H,239,240)(H4,183,184,190)(H4,185,186,191)(H4,187,188,192)/t90-,91-,99+,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+,128+,135+,136+,137+,138+/m1/s1
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| InChIKey |
QZKIOVXWXPKXON-FUGYZNGFSA-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