General Information of the Compound
| Compound ID |
CP0447945
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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]-45,92-bis(3-carbamimidamidopropyl)-69-[3-(carbamoylamino)propyl]-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-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 |
C176H270N52O46S7
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| Molecular Weight |
4074.883
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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)=O)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/C176H270N52O46S7/c1-13-92(10)139-173(273)228-63-34-49-130(228)168(268)214-121(76-136(239)240)157(257)211-118(73-131(182)232)154(254)212-120(75-135(237)238)156(256)201-106(44-25-29-58-180)148(248)218-126-84-279-277-82-124(161(261)203-104(42-23-27-56-178)145(245)209-115(69-96-50-52-99(231)53-51-96)159(259)224-137(90(6)7)169(269)206-111(141(184)241)67-94-35-16-14-17-36-94)220-152(252)116(70-97-77-194-102-40-21-20-39-100(97)102)210-146(246)103(41-22-26-55-177)200-153(253)117(71-98-78-190-87-196-98)215-171(271)140(93(11)230)226-150(250)108(46-31-60-192-175(187)188)202-160(260)122(80-229)216-164(264)127-85-280-281-86-128(166(266)225-139)219-147(247)105(43-24-28-57-179)198-144(244)107(45-30-59-191-174(185)186)199-149(249)109(54-64-275-12)204-151(251)114(68-95-37-18-15-19-38-95)197-133(234)79-195-143(243)112(65-88(2)3)207-163(263)123(217-142(242)101(181)72-134(235)236)81-276-278-83-125(221-165(126)265)162(262)205-110(47-32-61-193-176(189)274)172(272)227-62-33-48-129(227)167(267)213-119(74-132(183)233)155(255)208-113(66-89(4)5)158(258)223-138(91(8)9)170(270)222-127/h14-21,35-40,50-53,77-78,87-93,101,103-130,137-140,194,229-231H,13,22-34,41-49,54-76,79-86,177-181H2,1-12H3,(H2,182,232)(H2,183,233)(H2,184,241)(H,190,196)(H,195,243)(H,197,234)(H,198,244)(H,199,249)(H,200,253)(H,201,256)(H,202,260)(H,203,261)(H,204,251)(H,205,262)(H,206,269)(H,207,263)(H,208,255)(H,209,245)(H,210,246)(H,211,257)(H,212,254)(H,213,267)(H,214,268)(H,215,271)(H,216,264)(H,217,242)(H,218,248)(H,219,247)(H,220,252)(H,221,265)(H,222,270)(H,223,258)(H,224,259)(H,225,266)(H,226,250)(H,235,236)(H,237,238)(H,239,240)(H4,185,186,191)(H4,187,188,192)(H3,189,193,274)/t92-,93+,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 |
KQMXRQQDPACMRM-PVMFBFNOSA-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