General Information of the Compound
| Compound ID |
CP0443463
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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)-4-[(2S)-butan-2-yl]-45,69,92-tris(3-carbamimidamidopropyl)-86-(2-carboxyethyl)-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 |
C172H269N53O47S7
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| Molecular Weight |
4055.837
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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](CCC(O)=O)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](Cc2ccccc2)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/C172H269N53O47S7/c1-13-88(10)135-169(272)225-60-31-44-125(225)164(267)211-116(72-132(238)239)153(256)208-113(69-126(178)229)150(253)209-115(71-131(236)237)152(255)198-101(39-22-26-55-176)144(247)215-121-80-277-275-78-119(157(260)200-99(37-20-24-53-174)141(244)206-110(65-91-45-47-94(228)48-46-91)155(258)221-133(86(6)7)165(268)203-107(137(180)240)64-90-32-15-14-16-33-90)217-148(251)111(66-92-73-191-97-35-18-17-34-95(92)97)207-142(245)98(36-19-23-52-173)197-149(252)112(67-93-74-187-83-193-93)212-167(270)136(89(11)227)223-147(250)103(41-28-57-189-171(183)184)199-156(259)117(76-226)213-160(263)122-81-278-279-82-123(162(265)222-135)216-143(246)100(38-21-25-54-175)195-140(243)102(40-27-56-188-170(181)182)196-146(249)105(51-61-273-12)201-145(248)104(49-50-129(232)233)194-128(231)75-192-139(242)108(62-84(2)3)204-159(262)118(214-138(241)96(177)68-130(234)235)77-274-276-79-120(218-161(121)264)158(261)202-106(42-29-58-190-172(185)186)168(271)224-59-30-43-124(224)163(266)210-114(70-127(179)230)151(254)205-109(63-85(4)5)154(257)220-134(87(8)9)166(269)219-122/h14-18,32-35,45-48,73-74,83-89,96,98-125,133-136,191,226-228H,13,19-31,36-44,49-72,75-82,173-177H2,1-12H3,(H2,178,229)(H2,179,230)(H2,180,240)(H,187,193)(H,192,242)(H,194,231)(H,195,243)(H,196,249)(H,197,252)(H,198,255)(H,199,259)(H,200,260)(H,201,248)(H,202,261)(H,203,268)(H,204,262)(H,205,254)(H,206,244)(H,207,245)(H,208,256)(H,209,253)(H,210,266)(H,211,267)(H,212,270)(H,213,263)(H,214,241)(H,215,247)(H,216,246)(H,217,251)(H,218,264)(H,219,269)(H,220,257)(H,221,258)(H,222,265)(H,223,250)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H4,181,182,188)(H4,183,184,189)(H4,185,186,190)/t88-,89+,96-,98-,99-,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-,133-,134-,135-,136-/m0/s1
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| InChIKey |
FFWNPXPFRITQLV-OUGHOVJPSA-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