General Information of the Compound
| Compound ID |
CP0459525
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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]-33,45,69,92-tetrakis(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-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 |
C171H273N55O45S7
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| Molecular Weight |
4043.874
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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](CCCNC(N)=N)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/C171H273N55O45S7/c1-13-89(10)133-167(271)226-62-33-47-124(226)162(266)212-115(74-130(237)238)151(255)209-112(71-125(177)230)148(252)210-114(73-129(235)236)150(254)200-100(41-23-27-56-175)142(246)217-120-81-276-274-79-118(155(259)202-98(39-21-25-54-173)140(244)208-110(68-93-48-50-95(229)51-49-93)153(257)222-131(87(6)7)163(267)205-106(135(179)239)66-91-34-16-14-17-35-91)216-143(247)102(43-29-58-190-169(182)183)197-138(242)97(38-20-24-53-172)199-147(251)111(69-94-75-188-84-194-94)213-165(269)134(90(11)228)224-145(249)103(44-30-59-191-170(184)185)201-154(258)116(77-227)214-158(262)121-82-277-278-83-122(160(264)223-133)218-141(245)99(40-22-26-55-174)196-139(243)101(42-28-57-189-168(180)181)198-144(248)104(52-63-272-12)203-146(250)109(67-92-36-18-15-19-37-92)195-127(232)76-193-137(241)107(64-85(2)3)206-157(261)117(215-136(240)96(176)70-128(233)234)78-273-275-80-119(219-159(120)263)156(260)204-105(45-31-60-192-171(186)187)166(270)225-61-32-46-123(225)161(265)211-113(72-126(178)231)149(253)207-108(65-86(4)5)152(256)221-132(88(8)9)164(268)220-121/h14-19,34-37,48-51,75,84-90,96-124,131-134,227-229H,13,20-33,38-47,52-74,76-83,172-176H2,1-12H3,(H2,177,230)(H2,178,231)(H2,179,239)(H,188,194)(H,193,241)(H,195,232)(H,196,243)(H,197,242)(H,198,248)(H,199,251)(H,200,254)(H,201,258)(H,202,259)(H,203,250)(H,204,260)(H,205,267)(H,206,261)(H,207,253)(H,208,244)(H,209,255)(H,210,252)(H,211,265)(H,212,266)(H,213,269)(H,214,262)(H,215,240)(H,216,247)(H,217,246)(H,218,245)(H,219,263)(H,220,268)(H,221,256)(H,222,257)(H,223,264)(H,224,249)(H,233,234)(H,235,236)(H,237,238)(H4,180,181,189)(H4,182,183,190)(H4,184,185,191)(H4,186,187,192)/t89-,90+,96-,97-,98-,99-,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-,131-,132-,133-,134-/m0/s1
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| InChIKey |
FNVYEMPYJHQPKT-ICRDGOEDSA-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