General Information of the Compound
| Compound ID |
CP0399109
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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)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-4,89-bis(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 |
C175H269N53O45S8
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| Molecular Weight |
4091.939
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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](CCSC)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/C175H269N53O45S8/c1-88(2)65-112-142(243)195-79-133(234)197-114(68-94-35-16-13-17-36-94)150(251)204-108(52-63-274-10)148(249)199-106(43-28-58-191-173(184)185)143(244)198-104(41-22-26-56-178)146(247)219-125-83-278-281-86-128-164(265)217-122(80-229)159(260)202-107(44-29-59-192-174(186)187)149(250)226-139(92(9)230)170(271)216-117(71-97-78-190-87-196-97)152(253)200-102(39-20-24-54-176)145(246)211-116(70-96-77-194-101-38-19-18-37-99(96)101)151(252)221-124(160(261)203-103(40-21-25-55-177)144(245)210-115(69-95-48-50-98(231)51-49-95)158(259)225-137(90(5)6)168(269)207-111(140(183)241)67-93-33-14-12-15-34-93)82-277-280-85-127(220-147(248)105(42-23-27-57-179)201-155(256)120(75-135(237)238)213-153(254)118(73-131(181)232)212-156(257)121(76-136(239)240)215-167(268)130-47-32-62-228(130)172(273)110(53-64-275-11)206-162(125)263)165(266)222-126(84-279-276-81-123(163(264)208-112)218-141(242)100(180)72-134(235)236)161(262)205-109(45-30-60-193-175(188)189)171(272)227-61-31-46-129(227)166(267)214-119(74-132(182)233)154(255)209-113(66-89(3)4)157(258)224-138(91(7)8)169(270)223-128/h12-19,33-38,48-51,77-78,87-92,100,102-130,137-139,194,229-231H,20-32,39-47,52-76,79-86,176-180H2,1-11H3,(H2,181,232)(H2,182,233)(H2,183,241)(H,190,196)(H,195,243)(H,197,234)(H,198,244)(H,199,249)(H,200,253)(H,201,256)(H,202,260)(H,203,261)(H,204,251)(H,205,262)(H,206,263)(H,207,269)(H,208,264)(H,209,255)(H,210,245)(H,211,246)(H,212,257)(H,213,254)(H,214,267)(H,215,268)(H,216,271)(H,217,265)(H,218,242)(H,219,247)(H,220,248)(H,221,252)(H,222,266)(H,223,270)(H,224,258)(H,225,259)(H,226,250)(H,235,236)(H,237,238)(H,239,240)(H4,184,185,191)(H4,186,187,192)(H4,188,189,193)/t92-,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+,129+,130+,137+,138+,139+/m1/s1
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| InChIKey |
GMFDYPPRJYFPQX-DRXUDOTMSA-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