General Information of the Compound
| Compound ID |
CP0407477
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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]-22,36,95-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)-33,83-bis(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 |
C185H278N54O45S7
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| Molecular Weight |
4203.061
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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](Cc4c[nH]c5ccccc45)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/C185H278N54O45S7/c1-13-97(10)147-182(284)239-67-36-53-139(239)177(279)225-130(81-144(249)250)166(268)222-127(78-140(191)243)163(265)223-129(80-143(247)248)165(267)210-114(48-27-31-62-189)155(257)229-135-89-289-287-87-133(170(272)212-112(46-25-29-60-187)152(254)218-123(73-101-54-56-105(242)57-55-101)168(270)235-145(95(6)7)178(280)215-119(149(193)251)71-99-37-16-14-17-38-99)231-161(263)125(75-103-83-205-110-44-23-21-42-107(103)110)220-153(255)111(45-24-28-59-186)209-162(264)126(76-104-84-200-92-206-104)226-180(282)148(98(11)241)237-157(259)116(50-33-64-202-184(196)197)211-169(271)131(85-240)227-173(275)136-90-290-291-91-137(175(277)236-147)230-154(256)113(47-26-30-61-188)207-151(253)115(49-32-63-201-183(194)195)208-156(258)117(58-68-285-12)213-159(261)122(72-100-39-18-15-19-40-100)219-160(262)124(74-102-82-204-109-43-22-20-41-106(102)109)221-158(260)120(69-93(2)3)217-172(274)132(228-150(252)108(190)77-142(245)246)86-286-288-88-134(232-174(135)276)171(273)214-118(51-34-65-203-185(198)199)181(283)238-66-35-52-138(238)176(278)224-128(79-141(192)244)164(266)216-121(70-94(4)5)167(269)234-146(96(8)9)179(281)233-136/h14-23,37-44,54-57,82-84,92-98,108,111-139,145-148,204-205,240-242H,13,24-36,45-53,58-81,85-91,186-190H2,1-12H3,(H2,191,243)(H2,192,244)(H2,193,251)(H,200,206)(H,207,253)(H,208,258)(H,209,264)(H,210,267)(H,211,271)(H,212,272)(H,213,261)(H,214,273)(H,215,280)(H,216,266)(H,217,274)(H,218,254)(H,219,262)(H,220,255)(H,221,260)(H,222,268)(H,223,265)(H,224,278)(H,225,279)(H,226,282)(H,227,275)(H,228,252)(H,229,257)(H,230,256)(H,231,263)(H,232,276)(H,233,281)(H,234,269)(H,235,270)(H,236,277)(H,237,259)(H,245,246)(H,247,248)(H,249,250)(H4,194,195,201)(H4,196,197,202)(H4,198,199,203)/t97-,98+,108-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,145-,146-,147-,148-/m0/s1
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| InChIKey |
YYGZVYTVCWHOFB-JQTJOCLDSA-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