General Information of the Compound
| Compound ID |
CP0399115
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| Compound Name |
(3S)-3-amino-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)-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]-45,69,92-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-33-(1H-indol-3-ylmethyl)-39-methyl-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 |
C173H269N51O45S7
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| Molecular Weight |
4007.836
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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](C)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/C173H269N51O45S7/c1-14-90(10)136-170(269)224-64-35-50-127(224)165(264)211-118(76-133(235)236)154(253)208-115(73-128(179)228)151(250)209-117(75-132(233)234)153(252)198-104(45-26-30-59-177)146(245)214-123-83-274-272-81-121(158(257)200-102(43-24-28-57-175)144(243)206-113(70-95-51-53-97(227)54-52-95)156(255)220-134(88(6)7)166(265)203-109(138(181)237)68-93-36-17-15-18-37-93)216-150(249)114(71-96-77-191-100-41-22-21-40-98(96)100)207-143(242)101(42-23-27-56-174)195-139(238)91(11)193-168(267)137(92(12)226)222-148(247)106(47-32-61-189-172(184)185)199-157(256)119(79-225)212-161(260)124-84-275-276-85-125(163(262)221-136)215-145(244)103(44-25-29-58-176)196-142(241)105(46-31-60-188-171(182)183)197-147(246)107(55-65-270-13)201-149(248)112(69-94-38-19-16-20-39-94)194-130(230)78-192-141(240)110(66-86(2)3)204-160(259)120(213-140(239)99(178)72-131(231)232)80-271-273-82-122(217-162(123)261)159(258)202-108(48-33-62-190-173(186)187)169(268)223-63-34-49-126(223)164(263)210-116(74-129(180)229)152(251)205-111(67-87(4)5)155(254)219-135(89(8)9)167(266)218-124/h15-22,36-41,51-54,77,86-92,99,101-127,134-137,191,225-227H,14,23-35,42-50,55-76,78-85,174-178H2,1-13H3,(H2,179,228)(H2,180,229)(H2,181,237)(H,192,240)(H,193,267)(H,194,230)(H,195,238)(H,196,241)(H,197,246)(H,198,252)(H,199,256)(H,200,257)(H,201,248)(H,202,258)(H,203,265)(H,204,259)(H,205,251)(H,206,243)(H,207,242)(H,208,253)(H,209,250)(H,210,263)(H,211,264)(H,212,260)(H,213,239)(H,214,245)(H,215,244)(H,216,249)(H,217,261)(H,218,266)(H,219,254)(H,220,255)(H,221,262)(H,222,247)(H,231,232)(H,233,234)(H,235,236)(H4,182,183,188)(H4,184,185,189)(H4,186,187,190)/t90-,91-,92+,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 |
DBEZPIXIPQWNDT-XKUIFBSXSA-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