General Information of the Compound
| Compound ID |
CP0385034
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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)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-80-(2-methylpropyl)-89-(2-methylsulfanylethyl)-57-(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 |
C183H271N53O45S7
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| Molecular Weight |
4157.976
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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](Cc4cccc5ccccc45)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](CC(O)=O)NC(=O)[C@@H]2CCCN2C1=O)C(C)C
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| InChI |
InChI=1S/C183H271N53O45S7/c1-11-96(8)146-180(281)236-68-35-54-137(236)175(276)222-128(81-143(247)248)164(265)219-125(78-138(189)240)161(262)220-127(80-142(245)246)163(264)209-113(49-25-29-63-187)155(256)226-133-89-286-284-87-131(168(269)211-111(47-23-27-61-185)152(253)216-121(73-100-55-57-105(239)58-56-100)165(266)231-144(94(4)5)176(277)214-118(148(191)249)71-98-36-14-12-15-37-98)228-159(260)123(75-103-82-202-109-45-21-20-44-107(103)109)217-153(254)110(46-22-26-60-184)208-160(261)124(76-104-83-198-92-204-104)223-178(279)147(97(9)238)234-157(258)115(51-32-65-200-182(194)195)210-167(268)129(85-237)224-171(272)134-90-287-288-91-135(173(274)233-146)227-154(255)112(48-24-28-62-186)206-151(252)114(50-31-64-199-181(192)193)207-156(257)116(59-69-282-10)212-158(259)120(72-99-38-16-13-17-39-99)205-140(242)84-203-150(251)119(70-93(2)3)215-170(271)130(225-149(250)108(188)77-141(243)244)86-283-285-88-132(229-172(133)273)169(270)213-117(52-33-66-201-183(196)197)179(280)235-67-34-53-136(235)174(275)221-126(79-139(190)241)162(263)218-122(166(267)232-145(95(6)7)177(278)230-134)74-102-42-30-41-101-40-18-19-43-106(101)102/h12-21,30,36-45,55-58,82-83,92-97,108,110-137,144-147,202,237-239H,11,22-29,31-35,46-54,59-81,84-91,184-188H2,1-10H3,(H2,189,240)(H2,190,241)(H2,191,249)(H,198,204)(H,203,251)(H,205,242)(H,206,252)(H,207,257)(H,208,261)(H,209,264)(H,210,268)(H,211,269)(H,212,259)(H,213,270)(H,214,277)(H,215,271)(H,216,253)(H,217,254)(H,218,263)(H,219,265)(H,220,262)(H,221,275)(H,222,276)(H,223,279)(H,224,272)(H,225,250)(H,226,256)(H,227,255)(H,228,260)(H,229,273)(H,230,278)(H,231,266)(H,232,267)(H,233,274)(H,234,258)(H,243,244)(H,245,246)(H,247,248)(H4,192,193,199)(H4,194,195,200)(H4,196,197,201)/t96-,97+,108-,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-,135-,136-,137-,144-,145-,146-,147-/m0/s1
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| InChIKey |
VEQSFCLSWHQATG-OMIJNKKJSA-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