General Information of the Compound
| Compound ID |
CP0414640
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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-4-[(2S)-butan-2-yl]-45,92-bis(3-carbamimidamidopropyl)-69-(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 |
C175H266N50O47S7
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| Molecular Weight |
4046.825
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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](CCC(O)=O)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](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/C175H266N50O47S7/c1-13-91(10)139-173(272)225-62-33-47-129(225)168(267)211-120(75-136(238)239)157(256)208-117(72-130(181)229)154(253)209-119(74-135(236)237)156(255)198-105(43-25-29-58-179)148(247)215-125-83-277-275-81-123(161(260)200-103(41-23-27-56-177)145(244)206-114(68-95-48-50-98(228)51-49-95)159(258)221-137(89(6)7)169(268)203-110(141(183)240)66-93-34-16-14-17-35-93)217-152(251)115(69-96-76-191-101-39-21-20-38-99(96)101)207-146(245)102(40-22-26-55-176)197-153(252)116(70-97-77-188-86-193-97)212-171(270)140(92(11)227)223-150(249)107(45-31-60-190-175(186)187)199-160(259)121(79-226)213-164(263)126-84-278-279-85-127(166(265)222-139)216-147(246)104(42-24-28-57-178)195-144(243)106(44-30-59-189-174(184)185)196-149(248)108(54-63-273-12)201-151(250)113(67-94-36-18-15-19-37-94)194-132(231)78-192-143(242)111(64-87(2)3)204-163(262)122(214-142(241)100(180)71-134(234)235)80-274-276-82-124(218-165(125)264)162(261)202-109(52-53-133(232)233)172(271)224-61-32-46-128(224)167(266)210-118(73-131(182)230)155(254)205-112(65-88(4)5)158(257)220-138(90(8)9)170(269)219-126/h14-21,34-39,48-51,76-77,86-92,100,102-129,137-140,191,226-228H,13,22-33,40-47,52-75,78-85,176-180H2,1-12H3,(H2,181,229)(H2,182,230)(H2,183,240)(H,188,193)(H,192,242)(H,194,231)(H,195,243)(H,196,248)(H,197,252)(H,198,255)(H,199,259)(H,200,260)(H,201,250)(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,223,249)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H4,184,185,189)(H4,186,187,190)/t91-,92+,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-,137-,138-,139-,140-/m0/s1
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| InChIKey |
SUSKVVDWHULAAP-DSIWUQKISA-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