General Information of the Compound
| Compound ID |
CP0428561
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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,83S,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]-22,36,83,95-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)-57,80-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 |
C180H280N54O45S7
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| Molecular Weight |
4145.022
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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)N[C@@H](CCCCN)C(=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/C180H280N54O45S7/c1-13-95(10)142-177(279)234-67-36-52-134(234)172(274)220-125(80-139(244)245)161(263)217-122(77-135(187)238)158(260)218-124(79-138(242)243)160(262)206-110(47-26-31-62-185)151(253)224-130-87-284-282-85-128(165(267)208-108(45-24-29-60-183)148(250)215-119(73-99-53-55-102(237)56-54-99)163(265)230-140(93(6)7)173(275)211-115(144(189)246)71-97-37-16-14-17-38-97)226-156(258)120(74-100-81-200-105-42-21-20-41-103(100)105)216-149(251)107(44-23-28-59-182)205-157(259)121(75-101-82-196-90-201-101)221-175(277)143(96(11)236)232-153(255)112(49-33-64-198-179(192)193)207-164(266)126(83-235)222-168(270)131-88-285-286-89-132(170(272)231-142)225-150(252)109(46-25-30-61-184)202-146(248)111(48-32-63-197-178(190)191)203-152(254)113(57-68-280-12)209-155(257)118(72-98-39-18-15-19-40-98)214-147(249)106(43-22-27-58-181)204-154(256)116(69-91(2)3)213-167(269)127(223-145(247)104(186)76-137(240)241)84-281-283-86-129(227-169(130)271)166(268)210-114(50-34-65-199-180(194)195)176(278)233-66-35-51-133(233)171(273)219-123(78-136(188)239)159(261)212-117(70-92(4)5)162(264)229-141(94(8)9)174(276)228-131/h14-21,37-42,53-56,81-82,90-96,104,106-134,140-143,200,235-237H,13,22-36,43-52,57-80,83-89,181-186H2,1-12H3,(H2,187,238)(H2,188,239)(H2,189,246)(H,196,201)(H,202,248)(H,203,254)(H,204,256)(H,205,259)(H,206,262)(H,207,266)(H,208,267)(H,209,257)(H,210,268)(H,211,275)(H,212,261)(H,213,269)(H,214,249)(H,215,250)(H,216,251)(H,217,263)(H,218,260)(H,219,273)(H,220,274)(H,221,277)(H,222,270)(H,223,247)(H,224,253)(H,225,252)(H,226,258)(H,227,271)(H,228,276)(H,229,264)(H,230,265)(H,231,272)(H,232,255)(H,240,241)(H,242,243)(H,244,245)(H4,190,191,197)(H4,192,193,198)(H4,194,195,199)/t95-,96+,104-,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-,134-,140-,141-,142-,143-/m0/s1
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| InChIKey |
LONCXOHJDPUEJD-GCXVJTNJSA-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