General Information of the Compound
| Compound ID |
CP0509138
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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,66S,69R,74R,77S,83S,86S,89S,92S)-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]-22,36,92-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-83-benzyl-4-[(2S)-butan-2-yl]-45,66,89-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-63-methyl-57,77-bis(2-methylpropyl)-86-(2-methylsulfanylethyl)-a,2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,65,68,75,78,81,84,87,90,93-octacosaoxo-54-propan-2-yl-27,28,71,72,96,97-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,64,67,76,79,82,85,88,91,94,99-octacosazatetracyclo[49.43.4.225,69.06,10]hectan-74-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C174H269N53O45S7
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| Molecular Weight |
4047.861
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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](C)NC(=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(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/C174H269N53O45S7/c1-14-90(10)137-171(272)227-61-34-48-128(227)167(268)214-120(74-134(238)239)157(258)212-118(72-130(181)232)155(256)213-119(73-133(236)237)156(257)201-105(44-26-30-57-178)148(249)218-125-82-277-275-80-123(161(262)203-103(42-24-28-55-176)145(246)210-114(67-95-49-51-98(230)52-50-95)159(260)224-135(88(6)7)168(269)206-110(139(182)240)65-93-35-17-15-18-36-93)220-152(253)115(68-96-75-193-101-40-22-21-39-99(96)101)211-146(247)102(41-23-27-54-175)200-153(254)116(69-97-76-189-85-195-97)215-170(271)138(92(12)229)226-150(251)108(47-33-60-192-174(187)188)202-160(261)121(78-228)216-164(265)126-83-278-279-84-127(166(267)225-137)219-147(248)104(43-25-29-56-177)198-144(245)107(46-32-59-191-173(185)186)199-149(250)109(53-62-273-13)205-151(252)113(66-94-37-19-16-20-38-94)197-131(233)77-194-142(243)111(63-86(2)3)208-163(264)122(217-141(242)100(179)70-132(234)235)79-274-276-81-124(221-165(125)266)162(263)204-106(45-31-58-190-172(183)184)143(244)196-91(11)140(241)207-117(71-129(180)231)154(255)209-112(64-87(4)5)158(259)223-136(89(8)9)169(270)222-126/h15-22,35-40,49-52,75-76,85-92,100,102-128,135-138,193,228-230H,14,23-34,41-48,53-74,77-84,175-179H2,1-13H3,(H2,180,231)(H2,181,232)(H2,182,240)(H,189,195)(H,194,243)(H,196,244)(H,197,233)(H,198,245)(H,199,250)(H,200,254)(H,201,257)(H,202,261)(H,203,262)(H,204,263)(H,205,252)(H,206,269)(H,207,241)(H,208,264)(H,209,255)(H,210,246)(H,211,247)(H,212,258)(H,213,256)(H,214,268)(H,215,271)(H,216,265)(H,217,242)(H,218,249)(H,219,248)(H,220,253)(H,221,266)(H,222,270)(H,223,259)(H,224,260)(H,225,267)(H,226,251)(H,234,235)(H,236,237)(H,238,239)(H4,183,184,190)(H4,185,186,191)(H4,187,188,192)/t90-,91-,92+,100-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,135-,136-,137-,138-/m0/s1
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| InChIKey |
NFCAPDZGMNWYDX-ZZFUMOBZSA-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