General Information of the Compound
| Compound ID |
CP0459578
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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]-22,33,36,95-tetrakis(4-aminobutyl)-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)-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 |
C171H273N53O45S7
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| Molecular Weight |
4015.86
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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](CCCCN)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/C171H273N53O45S7/c1-13-90(10)134-168(269)224-63-34-48-125(224)163(264)210-116(75-131(235)236)152(253)207-113(72-126(178)228)149(250)208-115(74-130(233)234)151(252)198-102(43-24-29-58-176)144(245)215-121-82-274-272-80-119(156(257)200-99(40-21-26-55-173)141(242)206-111(69-94-49-51-96(227)52-50-94)154(255)220-132(88(6)7)164(265)203-107(136(180)237)67-92-35-16-14-17-36-92)214-142(243)100(41-22-27-56-174)194-139(240)98(39-20-25-54-172)197-148(249)112(70-95-76-187-85-192-95)211-166(267)135(91(11)226)222-146(247)104(45-31-60-189-170(183)184)199-155(256)117(78-225)212-159(260)122-83-275-276-84-123(161(262)221-134)216-143(244)101(42-23-28-57-175)195-140(241)103(44-30-59-188-169(181)182)196-145(246)105(53-64-270-12)201-147(248)110(68-93-37-18-15-19-38-93)193-128(230)77-191-138(239)108(65-86(2)3)204-158(259)118(213-137(238)97(177)71-129(231)232)79-271-273-81-120(217-160(121)261)157(258)202-106(46-32-61-190-171(185)186)167(268)223-62-33-47-124(223)162(263)209-114(73-127(179)229)150(251)205-109(66-87(4)5)153(254)219-133(89(8)9)165(266)218-122/h14-19,35-38,49-52,76,85-91,97-125,132-135,225-227H,13,20-34,39-48,53-75,77-84,172-177H2,1-12H3,(H2,178,228)(H2,179,229)(H2,180,237)(H,187,192)(H,191,239)(H,193,230)(H,194,240)(H,195,241)(H,196,246)(H,197,249)(H,198,252)(H,199,256)(H,200,257)(H,201,248)(H,202,258)(H,203,265)(H,204,259)(H,205,251)(H,206,242)(H,207,253)(H,208,250)(H,209,263)(H,210,264)(H,211,267)(H,212,260)(H,213,238)(H,214,243)(H,215,245)(H,216,244)(H,217,261)(H,218,266)(H,219,254)(H,220,255)(H,221,262)(H,222,247)(H,231,232)(H,233,234)(H,235,236)(H4,181,182,188)(H4,183,184,189)(H4,185,186,190)/t90-,91+,97-,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-,132-,133-,134-,135-/m0/s1
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| InChIKey |
LGPQRUOFKNASSK-JDTLDNBPSA-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