General Information of the Compound
| Compound ID |
CP0399106
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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)-4,16,60-tris(2-amino-2-oxoethyl)-86-benzyl-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]-4-oxobutanoic acid
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| Structure |
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| Formula |
C174H266N54O46S7
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| Molecular Weight |
4074.843
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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](CC(N)=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/C174H266N54O46S7/c1-86(2)62-109-141(244)195-77-132(235)197-111(65-92-34-15-12-16-35-92)149(252)204-106(51-61-275-10)147(250)199-104(42-27-56-191-172(184)185)142(245)198-102(40-21-25-54-177)145(248)219-124-82-279-281-84-126-163(266)217-120(78-229)158(261)202-105(43-28-57-192-173(186)187)148(251)226-138(90(9)230)169(272)215-114(68-95-76-190-85-196-95)151(254)200-100(38-19-23-52-175)144(247)210-113(67-94-75-194-99-37-18-17-36-97(94)99)150(253)221-122(159(262)203-101(39-20-24-53-176)143(246)209-112(66-93-47-49-96(231)50-48-93)157(260)225-136(88(5)6)167(270)206-108(139(183)242)64-91-32-13-11-14-33-91)80-277-280-83-125(220-146(249)103(41-22-26-55-178)201-154(257)117(73-134(238)239)212-152(255)115(70-129(180)232)211-155(258)118(74-135(240)241)214-166(269)128-46-31-60-228(128)171(274)119(72-131(182)234)216-162(124)265)164(267)222-123(81-278-276-79-121(161(264)207-109)218-140(243)98(179)69-133(236)237)160(263)205-107(44-29-58-193-174(188)189)170(273)227-59-30-45-127(227)165(268)213-116(71-130(181)233)153(256)208-110(63-87(3)4)156(259)224-137(89(7)8)168(271)223-126/h11-18,32-37,47-50,75-76,85-90,98,100-128,136-138,194,229-231H,19-31,38-46,51-74,77-84,175-179H2,1-10H3,(H2,180,232)(H2,181,233)(H2,182,234)(H2,183,242)(H,190,196)(H,195,244)(H,197,235)(H,198,245)(H,199,250)(H,200,254)(H,201,257)(H,202,261)(H,203,262)(H,204,252)(H,205,263)(H,206,270)(H,207,264)(H,208,256)(H,209,246)(H,210,247)(H,211,258)(H,212,255)(H,213,268)(H,214,269)(H,215,272)(H,216,265)(H,217,266)(H,218,243)(H,219,248)(H,220,249)(H,221,253)(H,222,267)(H,223,271)(H,224,259)(H,225,260)(H,226,251)(H,236,237)(H,238,239)(H,240,241)(H4,184,185,191)(H4,186,187,192)(H4,188,189,193)/t90-,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+,128+,136+,137+,138+/m1/s1
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| InChIKey |
VGHUQOPCSXOUJD-GDCYEXNISA-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