General Information of the Compound
| Compound ID |
CP0477814
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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-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]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)-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 |
C182H283N57O46S7
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| Molecular Weight |
4230.088
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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](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(=O)N[C@@H](CCCNC(N)=N)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/C182H283N57O46S7/c1-13-95(10)143-178(285)239-66-35-51-134(239)173(280)224-125(79-140(250)251)162(269)221-122(76-135(188)243)159(266)222-124(78-139(248)249)161(268)212-110(45-25-29-60-186)152(259)229-130-87-290-288-85-128(166(273)214-108(43-23-27-58-184)149(256)219-119(72-99-52-54-102(242)55-53-99)164(271)235-141(93(6)7)174(281)225-118(71-98-38-18-15-19-39-98)156(263)208-106(145(190)252)46-30-61-200-179(191)192)231-157(264)120(73-100-80-204-105-41-21-20-40-103(100)105)220-150(257)107(42-22-26-57-183)211-158(265)121(74-101-81-199-90-206-101)226-176(283)144(96(11)241)237-154(261)112(48-32-63-202-181(195)196)213-165(272)126(83-240)227-169(276)131-88-291-292-89-132(171(278)236-143)230-151(258)109(44-24-28-59-185)209-148(255)111(47-31-62-201-180(193)194)210-153(260)113(56-67-286-12)215-155(262)117(70-97-36-16-14-17-37-97)207-137(245)82-205-147(254)115(68-91(2)3)217-168(275)127(228-146(253)104(187)75-138(246)247)84-287-289-86-129(232-170(130)277)167(274)216-114(49-33-64-203-182(197)198)177(284)238-65-34-50-133(238)172(279)223-123(77-136(189)244)160(267)218-116(69-92(4)5)163(270)234-142(94(8)9)175(282)233-131/h14-21,36-41,52-55,80-81,90-96,104,106-134,141-144,204,240-242H,13,22-35,42-51,56-79,82-89,183-187H2,1-12H3,(H2,188,243)(H2,189,244)(H2,190,252)(H,199,206)(H,205,254)(H,207,245)(H,208,263)(H,209,255)(H,210,260)(H,211,265)(H,212,268)(H,213,272)(H,214,273)(H,215,262)(H,216,274)(H,217,275)(H,218,267)(H,219,256)(H,220,257)(H,221,269)(H,222,266)(H,223,279)(H,224,280)(H,225,281)(H,226,283)(H,227,276)(H,228,253)(H,229,259)(H,230,258)(H,231,264)(H,232,277)(H,233,282)(H,234,270)(H,235,271)(H,236,278)(H,237,261)(H,246,247)(H,248,249)(H,250,251)(H4,191,192,200)(H4,193,194,201)(H4,195,196,202)(H4,197,198,203)/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-,141-,142-,143-,144-/m0/s1
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| InChIKey |
ATTHIEMJGSSLNI-WPGXLXAISA-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