General Information of the Compound
| Compound ID |
CP0483543
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(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)-77-[[(2S)-2-amino-3-carboxypropanoyl]amino]-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]trihectane-30-carbonyl]amino]hexanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C172H269N53O46S7
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| Molecular Weight |
4039.838
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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](CCC(O)=O)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/C172H269N53O46S7/c1-13-89(10)135-169(271)225-61-34-49-125(225)164(266)211-116(73-132(237)238)154(256)208-113(70-126(178)228)151(253)209-115(72-131(235)236)153(255)198-101(44-25-29-56-176)144(246)215-121-81-276-274-79-119(157(259)200-98(41-22-26-53-173)140(242)201-104(50-51-129(231)232)147(249)220-133(87(6)7)165(267)204-107(137(180)239)65-91-35-16-14-17-36-91)217-149(251)111(67-93-74-191-97-40-21-20-39-95(93)97)207-142(244)99(42-23-27-54-174)197-150(252)112(68-94-75-187-84-193-94)212-167(269)136(90(11)227)223-146(248)103(46-31-58-189-171(183)184)199-156(258)117(77-226)213-160(262)122-82-277-278-83-123(162(264)222-135)216-143(245)100(43-24-28-55-175)195-141(243)102(45-30-57-188-170(181)182)196-145(247)105(52-62-272-12)202-148(250)110(66-92-37-18-15-19-38-92)194-128(230)76-192-139(241)108(63-85(2)3)205-159(261)118(214-138(240)96(177)69-130(233)234)78-273-275-80-120(218-161(121)263)158(260)203-106(47-32-59-190-172(185)186)168(270)224-60-33-48-124(224)163(265)210-114(71-127(179)229)152(254)206-109(64-86(4)5)155(257)221-134(88(8)9)166(268)219-122/h14-21,35-40,74-75,84-90,96,98-125,133-136,191,226-227H,13,22-34,41-73,76-83,173-177H2,1-12H3,(H2,178,228)(H2,179,229)(H2,180,239)(H,187,193)(H,192,241)(H,194,230)(H,195,243)(H,196,247)(H,197,252)(H,198,255)(H,199,258)(H,200,259)(H,201,242)(H,202,250)(H,203,260)(H,204,267)(H,205,261)(H,206,254)(H,207,244)(H,208,256)(H,209,253)(H,210,265)(H,211,266)(H,212,269)(H,213,262)(H,214,240)(H,215,246)(H,216,245)(H,217,251)(H,218,263)(H,219,268)(H,220,249)(H,221,257)(H,222,264)(H,223,248)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H4,181,182,188)(H4,183,184,189)(H4,185,186,190)/t89-,90+,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 |
BHRVXBWEBPNQQD-AECBDVINSA-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