General Information of the Compound
| Compound ID |
CP0469685
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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]-22,36,80,95-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)-33-(1H-indol-3-ylmethyl)-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 |
C176H272N54O45S7
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| Molecular Weight |
4088.914
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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](CCCCN)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/C176H272N54O45S7/c1-11-92(8)139-173(275)230-65-34-50-130(230)168(270)216-121(77-136(241)242)157(259)213-118(74-131(183)234)154(256)214-120(76-135(239)240)156(258)204-107(45-24-29-60-181)148(250)220-126-85-280-278-83-124(162(264)206-105(43-22-27-58-179)145(247)211-115(70-96-51-53-99(233)54-52-96)159(261)226-137(90(4)5)169(271)209-112(141(185)243)68-94-35-14-12-15-36-94)222-152(254)116(71-97-78-196-102-40-19-18-39-100(97)102)212-146(248)104(42-21-26-57-178)203-153(255)117(72-98-79-192-88-198-98)217-171(273)140(93(9)232)228-150(252)109(47-31-62-194-175(188)189)205-160(262)122(81-231)218-164(266)127-86-281-282-87-128(166(268)227-139)221-147(249)106(44-23-28-59-180)201-144(246)108(46-30-61-193-174(186)187)202-149(251)110(55-66-276-10)207-151(253)114(69-95-37-16-13-17-38-95)199-133(236)80-197-143(245)103(41-20-25-56-177)200-161(263)123(219-142(244)101(182)73-134(237)238)82-277-279-84-125(223-165(126)267)163(265)208-111(48-32-63-195-176(190)191)172(274)229-64-33-49-129(229)167(269)215-119(75-132(184)235)155(257)210-113(67-89(2)3)158(260)225-138(91(6)7)170(272)224-127/h12-19,35-40,51-54,78-79,88-93,101,103-130,137-140,196,231-233H,11,20-34,41-50,55-77,80-87,177-182H2,1-10H3,(H2,183,234)(H2,184,235)(H2,185,243)(H,192,198)(H,197,245)(H,199,236)(H,200,263)(H,201,246)(H,202,251)(H,203,255)(H,204,258)(H,205,262)(H,206,264)(H,207,253)(H,208,265)(H,209,271)(H,210,257)(H,211,247)(H,212,248)(H,213,259)(H,214,256)(H,215,269)(H,216,270)(H,217,273)(H,218,266)(H,219,244)(H,220,250)(H,221,249)(H,222,254)(H,223,267)(H,224,272)(H,225,260)(H,226,261)(H,227,268)(H,228,252)(H,237,238)(H,239,240)(H,241,242)(H4,186,187,193)(H4,188,189,194)(H4,190,191,195)/t92-,93+,101-,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-,130-,137-,138-,139-,140-/m0/s1
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| InChIKey |
USEHXEJGZITDIX-PVMFBFNOSA-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