General Information of the Compound
| Compound ID |
CP0536407
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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]-22,36,39,95-tetrakis(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)-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 |
C176H276N52O45S7
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| Molecular Weight |
4064.932
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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](CCCCN)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/C176H276N52O45S7/c1-13-93(10)139-173(273)228-67-36-52-130(228)168(268)215-121(79-136(239)240)157(257)212-118(76-131(183)232)154(254)213-120(78-135(237)238)156(256)201-106(46-25-30-61-180)149(249)218-126-86-278-276-84-124(161(261)203-104(44-23-28-59-178)146(246)210-116(73-97-53-55-99(231)56-54-97)159(259)224-137(91(6)7)169(269)207-112(141(185)241)71-95-37-16-14-17-38-95)220-153(253)117(74-98-80-195-102-42-21-20-41-100(98)102)211-147(247)103(43-22-27-58-177)198-144(244)107(47-26-31-62-181)205-171(271)140(94(11)230)226-151(251)109(49-33-64-193-175(188)189)202-160(260)122(82-229)216-164(264)127-87-279-280-88-128(166(266)225-139)219-148(248)105(45-24-29-60-179)199-145(245)108(48-32-63-192-174(186)187)200-150(250)110(57-68-274-12)204-152(252)115(72-96-39-18-15-19-40-96)197-133(234)81-196-143(243)113(69-89(2)3)208-163(263)123(217-142(242)101(182)75-134(235)236)83-275-277-85-125(221-165(126)265)162(262)206-111(50-34-65-194-176(190)191)172(272)227-66-35-51-129(227)167(267)214-119(77-132(184)233)155(255)209-114(70-90(4)5)158(258)223-138(92(8)9)170(270)222-127/h14-21,37-42,53-56,80,89-94,101,103-130,137-140,195,229-231H,13,22-36,43-52,57-79,81-88,177-182H2,1-12H3,(H2,183,232)(H2,184,233)(H2,185,241)(H,196,243)(H,197,234)(H,198,244)(H,199,245)(H,200,250)(H,201,256)(H,202,260)(H,203,261)(H,204,252)(H,205,271)(H,206,262)(H,207,269)(H,208,263)(H,209,255)(H,210,246)(H,211,247)(H,212,257)(H,213,254)(H,214,267)(H,215,268)(H,216,264)(H,217,242)(H,218,249)(H,219,248)(H,220,253)(H,221,265)(H,222,270)(H,223,258)(H,224,259)(H,225,266)(H,226,251)(H,235,236)(H,237,238)(H,239,240)(H4,186,187,192)(H4,188,189,193)(H4,190,191,194)/t93-,94+,101-,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-,129-,130-,137-,138-,139-,140-/m0/s1
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| InChIKey |
CABCHIDXLSEESN-XUSQKEGFSA-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