General Information of the Compound
| Compound ID |
CP0448025
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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]-45,69,92-tris(3-carbamimidamidopropyl)-39-(2-carboxyethyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-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 |
C175H271N51O47S7
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| Molecular Weight |
4065.872
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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](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](CCC(O)=O)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/C175H271N51O47S7/c1-13-91(10)138-172(273)226-65-34-49-128(226)167(268)213-119(77-135(239)240)156(257)210-116(74-129(181)230)153(254)211-118(76-134(237)238)155(256)199-104(44-25-29-60-179)147(248)216-124-84-278-276-82-122(160(261)201-102(42-23-27-58-177)144(245)208-114(71-95-50-52-97(229)53-51-95)158(259)222-136(89(6)7)168(269)205-110(140(183)241)69-93-35-16-14-17-36-93)218-152(253)115(72-96-78-193-100-40-21-20-39-98(96)100)209-145(246)101(41-22-26-57-176)197-148(249)107(54-55-132(233)234)203-170(271)139(92(11)228)224-150(251)106(46-31-62-191-174(186)187)200-159(260)120(80-227)214-163(264)125-85-279-280-86-126(165(266)223-138)217-146(247)103(43-24-28-59-178)196-143(244)105(45-30-61-190-173(184)185)198-149(250)108(56-66-274-12)202-151(252)113(70-94-37-18-15-19-38-94)195-131(232)79-194-142(243)111(67-87(2)3)206-162(263)121(215-141(242)99(180)73-133(235)236)81-275-277-83-123(219-164(124)265)161(262)204-109(47-32-63-192-175(188)189)171(272)225-64-33-48-127(225)166(267)212-117(75-130(182)231)154(255)207-112(68-88(4)5)157(258)221-137(90(8)9)169(270)220-125/h14-21,35-40,50-53,78,87-92,99,101-128,136-139,193,227-229H,13,22-34,41-49,54-77,79-86,176-180H2,1-12H3,(H2,181,230)(H2,182,231)(H2,183,241)(H,194,243)(H,195,232)(H,196,244)(H,197,249)(H,198,250)(H,199,256)(H,200,260)(H,201,261)(H,202,252)(H,203,271)(H,204,262)(H,205,269)(H,206,263)(H,207,255)(H,208,245)(H,209,246)(H,210,257)(H,211,254)(H,212,267)(H,213,268)(H,214,264)(H,215,242)(H,216,248)(H,217,247)(H,218,253)(H,219,265)(H,220,270)(H,221,258)(H,222,259)(H,223,266)(H,224,251)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H4,184,185,190)(H4,186,187,191)(H4,188,189,192)/t91-,92+,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-/m0/s1
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| InChIKey |
MWWHQUCOFXWXMF-DEFNPPBPSA-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