General Information of the Compound
| Compound ID |
CP0534550
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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)-48-(2-carboxyethyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-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 |
C178H273N53O46S7
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| Molecular Weight |
4115.936
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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](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)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/C178H273N53O46S7/c1-13-93(10)141-175(277)231-65-34-49-131(231)170(272)218-123(78-138(243)244)160(262)215-120(75-132(184)234)157(259)216-122(77-137(241)242)159(261)205-107(44-25-29-60-182)150(252)221-127-85-282-280-83-125(163(265)206-105(42-23-27-58-180)147(249)213-117(71-97-50-52-100(233)53-51-97)162(264)227-139(91(6)7)171(273)210-113(143(186)245)69-95-35-16-14-17-36-95)223-155(257)118(72-98-79-197-103-40-21-20-39-101(98)103)214-148(250)104(41-22-26-57-179)204-156(258)119(73-99-80-193-88-199-99)219-173(275)142(94(11)232)229-153(255)109(46-31-62-195-177(189)190)203-151(253)110(54-55-135(237)238)207-164(266)128-86-283-284-87-129(168(270)228-141)222-149(251)106(43-24-28-59-181)201-146(248)108(45-30-61-194-176(187)188)202-152(254)111(56-66-278-12)208-154(256)116(70-96-37-18-15-19-38-96)200-134(236)81-198-145(247)114(67-89(2)3)211-166(268)124(220-144(246)102(183)74-136(239)240)82-279-281-84-126(224-167(127)269)165(267)209-112(47-32-63-196-178(191)192)174(276)230-64-33-48-130(230)169(271)217-121(76-133(185)235)158(260)212-115(68-90(4)5)161(263)226-140(92(8)9)172(274)225-128/h14-21,35-40,50-53,79-80,88-94,102,104-131,139-142,197,232-233H,13,22-34,41-49,54-78,81-87,179-183H2,1-12H3,(H2,184,234)(H2,185,235)(H2,186,245)(H,193,199)(H,198,247)(H,200,236)(H,201,248)(H,202,254)(H,203,253)(H,204,258)(H,205,261)(H,206,265)(H,207,266)(H,208,256)(H,209,267)(H,210,273)(H,211,268)(H,212,260)(H,213,249)(H,214,250)(H,215,262)(H,216,259)(H,217,271)(H,218,272)(H,219,275)(H,220,246)(H,221,252)(H,222,251)(H,223,257)(H,224,269)(H,225,274)(H,226,263)(H,227,264)(H,228,270)(H,229,255)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H4,187,188,194)(H4,189,190,195)(H4,191,192,196)/t93-,94+,102-,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-,129-,130-,131-,139-,140-,141-,142-/m0/s1
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| InChIKey |
TVXAAHAZCZNPAQ-PRLWSTTGSA-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