General Information of the Compound
| Compound ID |
CP0401848
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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]-22,36,42,95-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)-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 |
C178H276N54O44S7
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| Molecular Weight |
4100.969
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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](Cc2cnc[nH]2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC3=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/C178H276N54O44S7/c1-12-95(10)142-175(276)232-66-35-51-133(232)171(272)220-124(79-139(242)243)160(261)217-121(76-134(185)235)157(258)218-123(78-138(240)241)159(260)206-109(46-25-30-61-183)152(253)223-129-87-281-279-85-127(164(265)208-107(44-23-28-59-181)148(249)214-118(72-98-52-54-101(234)55-53-98)162(263)229-140(93(6)7)172(273)211-114(143(187)244)70-96-36-15-13-16-37-96)225-155(256)119(73-99-80-198-104-41-20-19-40-102(99)104)215-149(250)106(43-22-27-58-180)205-156(257)120(74-100-81-194-90-200-100)216-150(251)105(42-21-26-57-179)202-147(248)111(48-32-63-196-177(190)191)207-163(264)125(83-233)221-167(268)130-88-282-283-89-131(169(270)230-142)224-151(252)108(45-24-29-60-182)203-146(247)110(47-31-62-195-176(188)189)204-153(254)112(56-67-277-11)209-154(255)117(71-97-38-17-14-18-39-97)201-136(237)82-199-145(246)115(68-91(2)3)212-166(267)126(222-144(245)103(184)75-137(238)239)84-278-280-86-128(226-168(129)269)165(266)210-113(49-33-64-197-178(192)193)174(275)231-65-34-50-132(231)170(271)219-122(77-135(186)236)158(259)213-116(69-92(4)5)161(262)228-141(94(8)9)173(274)227-130/h13-20,36-41,52-55,80-81,90-95,103,105-133,140-142,198,233-234H,12,21-35,42-51,56-79,82-89,179-184H2,1-11H3,(H2,185,235)(H2,186,236)(H2,187,244)(H,194,200)(H,199,246)(H,201,237)(H,202,248)(H,203,247)(H,204,254)(H,205,257)(H,206,260)(H,207,264)(H,208,265)(H,209,255)(H,210,266)(H,211,273)(H,212,267)(H,213,259)(H,214,249)(H,215,250)(H,216,251)(H,217,261)(H,218,258)(H,219,271)(H,220,272)(H,221,268)(H,222,245)(H,223,253)(H,224,252)(H,225,256)(H,226,269)(H,227,274)(H,228,262)(H,229,263)(H,230,270)(H,238,239)(H,240,241)(H,242,243)(H4,188,189,195)(H4,190,191,196)(H4,192,193,197)/t95-,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-,140-,141-,142-/m0/s1
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| InChIKey |
XYPMZYYZUJQOOS-JQJVJYKASA-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