General Information of the Compound
| Compound ID |
CP0407478
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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)-19-(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-13-(naphthalen-1-ylmethyl)-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 |
C185H277N53O43S7
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| Molecular Weight |
4156.048
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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](Cc2c[nH]cn2)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](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C1=O)C(C)C
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| InChI |
InChI=1S/C185H277N53O43S7/c1-13-99(10)148-182(281)238-70-37-56-140(238)177(276)223-126(77-105-44-32-43-104-42-20-21-45-109(104)105)161(260)221-129(81-141(191)242)164(263)222-131(83-145(247)248)166(265)211-116(51-27-31-65-189)157(256)228-136-91-286-284-89-134(170(269)213-114(49-25-29-63-187)154(253)219-125(76-103-57-59-108(241)60-58-103)168(267)234-146(97(6)7)178(277)216-121(150(193)249)74-101-38-16-14-17-39-101)230-162(261)127(78-106-84-204-112-47-23-22-46-110(106)112)220-155(254)113(48-24-28-62-186)210-163(262)128(79-107-85-200-94-206-107)225-180(279)149(100(11)240)236-159(258)118(53-34-67-202-184(196)197)212-169(268)132(87-239)226-173(272)137-92-287-288-93-138(175(274)235-148)229-156(255)115(50-26-30-64-188)208-153(252)117(52-33-66-201-183(194)195)209-158(257)119(61-71-282-12)214-160(259)124(75-102-40-18-15-19-41-102)207-143(244)86-205-152(251)122(72-95(2)3)217-172(271)133(227-151(250)111(190)80-144(245)246)88-283-285-90-135(231-174(136)273)171(270)215-120(54-35-68-203-185(198)199)181(280)237-69-36-55-139(237)176(275)224-130(82-142(192)243)165(264)218-123(73-96(4)5)167(266)233-147(98(8)9)179(278)232-137/h14-23,32,38-47,57-60,84-85,94-100,111,113-140,146-149,204,239-241H,13,24-31,33-37,48-56,61-83,86-93,186-190H2,1-12H3,(H2,191,242)(H2,192,243)(H2,193,249)(H,200,206)(H,205,251)(H,207,244)(H,208,252)(H,209,257)(H,210,262)(H,211,265)(H,212,268)(H,213,269)(H,214,259)(H,215,270)(H,216,277)(H,217,271)(H,218,264)(H,219,253)(H,220,254)(H,221,260)(H,222,263)(H,223,276)(H,224,275)(H,225,279)(H,226,272)(H,227,250)(H,228,256)(H,229,255)(H,230,261)(H,231,273)(H,232,278)(H,233,266)(H,234,267)(H,235,274)(H,236,258)(H,245,246)(H,247,248)(H4,194,195,201)(H4,196,197,202)(H4,198,199,203)/t99-,100+,111-,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-,140-,146-,147-,148-,149-/m0/s1
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| InChIKey |
ZDYIMJLPMWNRHT-IXZYVUGMSA-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