General Information of the Compound
| Compound ID |
CP0464419
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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)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-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-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 |
C173H274N54O44S7
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| Molecular Weight |
4038.898
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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](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](CCCCN)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/C173H274N54O44S7/c1-13-91(10)136-170(271)227-63-36-52-127(227)165(266)213-118(75-133(237)238)155(256)210-115(72-128(180)230)152(253)211-117(74-132(235)236)154(255)201-103(46-25-30-57-177)145(246)217-123-83-276-274-81-121(158(259)203-100(43-22-27-54-174)141(242)198-104(47-26-31-58-178)147(248)222-134(89(6)7)166(267)206-109(138(182)239)67-93-37-16-14-17-38-93)219-150(251)113(69-95-76-193-99-42-21-20-41-97(95)99)209-143(244)101(44-23-28-55-175)200-151(252)114(70-96-77-189-86-195-96)214-168(269)137(92(11)229)225-148(249)106(49-33-60-191-172(185)186)202-157(258)119(79-228)215-161(262)124-84-277-278-85-125(163(264)224-136)218-144(245)102(45-24-29-56-176)197-142(243)105(48-32-59-190-171(183)184)199-146(247)107(53-64-272-12)204-149(250)112(68-94-39-18-15-19-40-94)196-130(232)78-194-140(241)110(65-87(2)3)207-160(261)120(216-139(240)98(179)71-131(233)234)80-273-275-82-122(220-162(123)263)159(260)205-108(50-34-61-192-173(187)188)169(270)226-62-35-51-126(226)164(265)212-116(73-129(181)231)153(254)208-111(66-88(4)5)156(257)223-135(90(8)9)167(268)221-124/h14-21,37-42,76-77,86-92,98,100-127,134-137,193,228-229H,13,22-36,43-75,78-85,174-179H2,1-12H3,(H2,180,230)(H2,181,231)(H2,182,239)(H,189,195)(H,194,241)(H,196,232)(H,197,243)(H,198,242)(H,199,247)(H,200,252)(H,201,255)(H,202,258)(H,203,259)(H,204,250)(H,205,260)(H,206,267)(H,207,261)(H,208,254)(H,209,244)(H,210,256)(H,211,253)(H,212,265)(H,213,266)(H,214,269)(H,215,262)(H,216,240)(H,217,246)(H,218,245)(H,219,251)(H,220,263)(H,221,268)(H,222,248)(H,223,257)(H,224,264)(H,225,249)(H,233,234)(H,235,236)(H,237,238)(H4,183,184,190)(H4,185,186,191)(H4,187,188,192)/t91-,92+,98-,100-,101-,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-,134-,135-,136-,137-/m0/s1
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| InChIKey |
UBNUHHOJSITYOV-YUVWZOAKSA-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