General Information of the Compound
| Compound ID |
CP0858338
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| Compound Name |
(3S)-3-amino-4-[[(1S,4R,10S,13S,16R,19S,22S,25S,30R,33R,36S,39S,42R,45R,48S,51R,54R,57S,60R,63S,69S,72R,77S,80R,86S,89R,92S,95S)-30-[[(2R)-6-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-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)-80-(2-carboxyethyl)-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 |
C175H267N53O47S7
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| Molecular Weight |
4089.854
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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](CCC(=O)O)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/C175H267N53O47S7/c1-11-90(8)138-172(275)228-63-32-47-128(228)167(270)214-119(75-135(241)242)156(259)211-116(72-129(181)232)153(256)212-118(74-134(239)240)155(258)201-104(42-23-27-58-179)147(250)218-124-83-280-278-81-122(161(264)203-102(40-21-25-56-177)144(247)209-113(68-94-48-50-97(231)51-49-94)158(261)224-136(88(4)5)168(271)207-110(140(183)243)66-92-33-14-12-15-34-92)220-151(254)114(69-95-76-194-100-38-19-18-37-98(95)100)210-145(248)101(39-20-24-55-176)200-152(255)115(70-96-77-190-86-196-96)215-170(273)139(91(9)230)226-149(252)106(44-29-60-192-174(186)187)202-159(262)120(79-229)216-163(266)125-84-281-282-85-126(165(268)225-138)219-146(249)103(41-22-26-57-178)198-143(246)105(43-28-59-191-173(184)185)199-148(251)108(54-64-276-10)205-150(253)112(67-93-35-16-13-17-36-93)197-131(234)78-195-142(245)107(52-53-132(235)236)204-160(263)121(217-141(244)99(180)71-133(237)238)80-277-279-82-123(221-164(124)267)162(265)206-109(45-30-61-193-175(188)189)171(274)227-62-31-46-127(227)166(269)213-117(73-130(182)233)154(257)208-111(65-87(2)3)157(260)223-137(89(6)7)169(272)222-125/h12-19,33-38,48-51,76-77,86-91,99,101-128,136-139,194,229-231H,11,20-32,39-47,52-75,78-85,176-180H2,1-10H3,(H2,181,232)(H2,182,233)(H2,183,243)(H,190,196)(H,195,245)(H,197,234)(H,198,246)(H,199,251)(H,200,255)(H,201,258)(H,202,262)(H,203,264)(H,204,263)(H,205,253)(H,206,265)(H,207,271)(H,208,257)(H,209,247)(H,210,248)(H,211,259)(H,212,256)(H,213,269)(H,214,270)(H,215,273)(H,216,266)(H,217,244)(H,218,250)(H,219,249)(H,220,254)(H,221,267)(H,222,272)(H,223,260)(H,224,261)(H,225,268)(H,226,252)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H4,184,185,191)(H4,186,187,192)(H4,188,189,193)/t90-,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+,128+,136-,137-,138-,139-/m1/s1
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| InChIKey |
PCFMLHJOGTYLEP-LSZHWVASSA-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