General Information of the Compound
| Compound ID |
CP0474143
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| Compound Name |
(3S)-3-amino-4-oxo-4-[[(1S,4S,10S,13S,16S,19S,22S,25S,30R,33S,36S,39S,42S,45S,48S,51S,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-22,36,95-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-30-[[(2S)-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-oxopropan-2-yl]carbamoyl]-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]butanoic acid
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| Structure |
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| Formula |
C173H264N52O45S7
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| Molecular Weight |
4016.803
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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](C)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/C173H264N52O45S7/c1-14-89(10)136-170(270)225-60-33-47-127(225)165(265)211-118(73-133(236)237)154(254)208-115(70-128(178)229)151(251)209-117(72-132(234)235)153(253)199-103(42-25-28-55-176)145(245)215-123-81-275-272-78-120(158(258)194-90(11)139(239)204-112(66-94-48-50-97(228)51-49-94)156(256)221-134(87(6)7)166(266)203-108(138(180)238)64-92-34-17-15-18-35-92)217-149(249)113(67-95-74-191-100-39-22-21-38-98(95)100)207-143(243)101(40-23-26-53-174)198-150(250)114(68-96-75-187-84-193-96)212-168(268)137(91(12)227)223-147(247)105(44-30-57-189-172(183)184)200-157(257)119(77-226)213-161(261)124-82-276-277-83-125(163(263)222-136)216-144(244)102(41-24-27-54-175)196-142(242)104(43-29-56-188-171(181)182)197-146(246)106(52-61-271-13)201-148(248)111(65-93-36-19-16-20-37-93)195-130(231)76-192-141(241)109(62-85(2)3)205-160(260)121(214-140(240)99(177)69-131(232)233)79-273-274-80-122(218-162(123)262)159(259)202-107(45-31-58-190-173(185)186)169(269)224-59-32-46-126(224)164(264)210-116(71-129(179)230)152(252)206-110(63-86(4)5)155(255)220-135(88(8)9)167(267)219-124/h15-22,34-39,48-51,74-75,84-91,99,101-127,134-137,191,226-228H,14,23-33,40-47,52-73,76-83,174-177H2,1-13H3,(H2,178,229)(H2,179,230)(H2,180,238)(H,187,193)(H,192,241)(H,194,258)(H,195,231)(H,196,242)(H,197,246)(H,198,250)(H,199,253)(H,200,257)(H,201,248)(H,202,259)(H,203,266)(H,204,239)(H,205,260)(H,206,252)(H,207,243)(H,208,254)(H,209,251)(H,210,264)(H,211,265)(H,212,268)(H,213,261)(H,214,240)(H,215,245)(H,216,244)(H,217,249)(H,218,262)(H,219,267)(H,220,255)(H,221,256)(H,222,263)(H,223,247)(H,232,233)(H,234,235)(H,236,237)(H4,181,182,188)(H4,183,184,189)(H4,185,186,190)/t89-,90-,91+,99-,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 |
KLOJOBSHVATSEJ-VVFXKZSZSA-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