General Information of the Compound
| Compound ID |
CP0866660
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| Compound Name |
(3S)-3-amino-4-[[(1S,4R,10S,13S,16R,19S,22R,25S,30R,33R,36S,39S,42R,45R,48S,51R,54R,57S,60S,63S,69S,72R,77S,80R,86S,89R,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-[(2R)-butan-2-yl]-45,69,92-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1S)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-80-methyl-57-(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 |
C173H265N53O45S7
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| Molecular Weight |
4031.818
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| Canonical SMILES |
CC[C@@H](C)[C@H]1NC(=O)[C@H]2CSSC[C@@H]3NC(=O)[C@@H](C(C)C)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](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](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=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
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| InChI |
InChI=1S/C173H265N53O45S7/c1-12-89(8)136-170(271)226-62-33-48-127(226)165(266)212-118(74-133(237)238)154(255)209-115(71-128(179)230)151(252)210-117(73-132(235)236)153(254)200-104(43-24-28-57-177)145(246)216-123-82-276-274-80-121(159(260)202-102(41-22-26-55-175)142(243)207-112(67-94-49-51-97(229)52-50-94)156(257)222-134(87(4)5)166(267)205-109(138(181)239)65-92-34-15-13-16-35-92)218-149(250)113(68-95-75-192-100-39-20-19-38-98(95)100)208-143(244)101(40-21-25-54-174)199-150(251)114(69-96-76-188-85-194-96)213-168(269)137(91(10)228)224-147(248)106(45-30-59-190-172(184)185)201-157(258)119(78-227)214-161(262)124-83-277-278-84-125(163(264)223-136)217-144(245)103(42-23-27-56-176)197-141(242)105(44-29-58-189-171(182)183)198-146(247)107(53-63-272-11)203-148(249)111(66-93-36-17-14-18-37-93)196-130(232)77-193-139(240)90(9)195-158(259)120(215-140(241)99(178)70-131(233)234)79-273-275-81-122(219-162(123)263)160(261)204-108(46-31-60-191-173(186)187)169(270)225-61-32-47-126(225)164(265)211-116(72-129(180)231)152(253)206-110(64-86(2)3)155(256)221-135(88(6)7)167(268)220-124/h13-20,34-39,49-52,75-76,85-91,99,101-127,134-137,192,227-229H,12,21-33,40-48,53-74,77-84,174-178H2,1-11H3,(H2,179,230)(H2,180,231)(H2,181,239)(H,188,194)(H,193,240)(H,195,259)(H,196,232)(H,197,242)(H,198,247)(H,199,251)(H,200,254)(H,201,258)(H,202,260)(H,203,249)(H,204,261)(H,205,267)(H,206,253)(H,207,243)(H,208,244)(H,209,255)(H,210,252)(H,211,265)(H,212,266)(H,213,269)(H,214,262)(H,215,241)(H,216,246)(H,217,245)(H,218,250)(H,219,263)(H,220,268)(H,221,256)(H,222,257)(H,223,264)(H,224,248)(H,233,234)(H,235,236)(H,237,238)(H4,182,183,189)(H4,184,185,190)(H4,186,187,191)/t89-,90-,91+,99+,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-,126+,127+,134+,135-,136-,137-/m1/s1
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| InChIKey |
XARMDOUOWNODSB-XVTOOIKBSA-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