General Information of the Compound
| Compound ID |
CP0452636
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| Compound Name |
(4S)-4-amino-5-[[(2S)-1-[[(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]-45,69,92-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-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]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C181H278N54O48S7
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| Molecular Weight |
4203.014
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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](CC(O)=O)NC(=O)[C@@H](N)CCC(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/C181H278N54O48S7/c1-13-94(10)143-178(283)235-65-34-49-133(235)173(278)221-124(78-140(248)249)161(266)218-120(74-134(187)239)158(263)219-123(77-139(246)247)160(265)207-108(44-25-29-60-185)152(257)224-129-86-288-285-83-126(166(271)209-106(42-23-27-58-183)149(254)216-117(71-98-50-52-101(238)53-51-98)164(269)231-141(92(6)7)174(279)212-113(145(189)250)69-96-35-16-14-17-36-96)226-156(261)118(72-99-79-200-104-40-21-20-39-102(99)104)217-150(255)105(41-22-26-57-182)206-157(262)119(73-100-80-196-89-202-100)222-176(281)144(95(11)237)233-154(259)110(46-31-62-198-180(192)193)208-165(270)125(82-236)223-169(274)130-87-289-290-88-131(171(276)232-143)225-151(256)107(43-24-28-59-184)204-148(253)109(45-30-61-197-179(190)191)205-153(258)111(56-66-284-12)210-155(260)116(70-97-37-18-15-19-38-97)203-136(241)81-201-147(252)114(67-90(2)3)214-168(273)128(227-162(267)122(76-138(244)245)213-146(251)103(186)54-55-137(242)243)85-287-286-84-127(228-170(129)275)167(272)211-112(47-32-63-199-181(194)195)177(282)234-64-33-48-132(234)172(277)220-121(75-135(188)240)159(264)215-115(68-91(4)5)163(268)230-142(93(8)9)175(280)229-130/h14-21,35-40,50-53,79-80,89-95,103,105-133,141-144,200,236-238H,13,22-34,41-49,54-78,81-88,182-186H2,1-12H3,(H2,187,239)(H2,188,240)(H2,189,250)(H,196,202)(H,201,252)(H,203,241)(H,204,253)(H,205,258)(H,206,262)(H,207,265)(H,208,270)(H,209,271)(H,210,260)(H,211,272)(H,212,279)(H,213,251)(H,214,273)(H,215,264)(H,216,254)(H,217,255)(H,218,266)(H,219,263)(H,220,277)(H,221,278)(H,222,281)(H,223,274)(H,224,257)(H,225,256)(H,226,261)(H,227,267)(H,228,275)(H,229,280)(H,230,268)(H,231,269)(H,232,276)(H,233,259)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H4,190,191,197)(H4,192,193,198)(H4,194,195,199)/t94-,95+,103-,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-,131-,132-,133-,141-,142-,143-,144-/m0/s1
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| InChIKey |
QYUSDWYKDCQLGV-OGBBHCFHSA-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