General Information of the Compound
| Compound ID |
CP0434636
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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]-45,92-bis(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-69-[4-(dimethylamino)butyl]-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 |
C178H275N51O45S7
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| Molecular Weight |
4073.939
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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](CCCCN(C)C)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](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/C178H275N51O45S7/c1-15-95(10)142-176(274)229-66-37-52-133(229)171(269)214-124(79-139(240)241)160(258)211-121(76-134(184)233)157(255)212-123(78-138(238)239)159(257)201-109(47-27-32-61-182)151(249)218-129-87-279-277-85-127(164(262)203-107(45-25-30-59-180)148(246)209-118(72-99-53-55-102(232)56-54-99)162(260)224-140(93(6)7)172(270)206-114(144(186)242)70-97-38-18-16-19-39-97)220-155(253)119(73-100-80-194-105-43-23-22-42-103(100)105)210-149(247)106(44-24-29-58-179)200-156(254)120(74-101-81-191-90-196-101)215-174(272)143(96(11)231)226-153(251)111(50-35-63-193-178(189)190)202-163(261)125(83-230)216-167(265)130-88-280-281-89-131(169(267)225-142)219-150(248)108(46-26-31-60-181)198-147(245)110(49-34-62-192-177(187)188)199-152(250)112(57-67-275-14)204-154(252)117(71-98-40-20-17-21-41-98)197-136(235)82-195-146(244)115(68-91(2)3)207-166(264)126(217-145(243)104(183)75-137(236)237)84-276-278-86-128(221-168(129)266)165(263)205-113(48-28-33-64-227(12)13)175(273)228-65-36-51-132(228)170(268)213-122(77-135(185)234)158(256)208-116(69-92(4)5)161(259)223-141(94(8)9)173(271)222-130/h16-23,38-43,53-56,80-81,90-96,104,106-133,140-143,194,230-232H,15,24-37,44-52,57-79,82-89,179-183H2,1-14H3,(H2,184,233)(H2,185,234)(H2,186,242)(H,191,196)(H,195,244)(H,197,235)(H,198,245)(H,199,250)(H,200,254)(H,201,257)(H,202,261)(H,203,262)(H,204,252)(H,205,263)(H,206,270)(H,207,264)(H,208,256)(H,209,246)(H,210,247)(H,211,258)(H,212,255)(H,213,268)(H,214,269)(H,215,272)(H,216,265)(H,217,243)(H,218,249)(H,219,248)(H,220,253)(H,221,266)(H,222,271)(H,223,259)(H,224,260)(H,225,267)(H,226,251)(H,236,237)(H,238,239)(H,240,241)(H4,187,188,192)(H4,189,190,193)/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-,140-,141-,142-,143-/m0/s1
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| InChIKey |
MIOZPPVHYXVEIY-PCOZCLGDSA-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