General Information of the Compound
| Compound ID |
CP0428558
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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]-45,69,92-tris(3-carbamimidamidopropyl)-33-(2-carboxyethyl)-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 |
C170H268N52O47S7
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| Molecular Weight |
4016.8
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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](CCC(O)=O)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/C170H268N52O47S7/c1-13-88(10)133-167(269)222-61-32-45-123(222)162(264)208-114(73-130(235)236)151(253)205-111(70-124(176)226)148(250)206-113(72-129(233)234)150(252)195-99(40-23-27-56-174)142(244)212-119-80-274-272-78-117(155(257)197-97(38-21-25-54-172)140(242)204-109(67-92-46-48-94(225)49-47-92)153(255)218-131(86(6)7)163(265)201-105(135(178)237)65-90-33-16-14-17-34-90)213-143(245)102(50-51-127(229)230)198-138(240)96(37-20-24-53-171)194-147(249)110(68-93-74-185-83-190-93)209-165(267)134(89(11)224)220-145(247)101(42-29-58-187-169(181)182)196-154(256)115(76-223)210-158(260)120-81-275-276-82-121(160(262)219-133)214-141(243)98(39-22-26-55-173)192-139(241)100(41-28-57-186-168(179)180)193-144(246)103(52-62-270-12)199-146(248)108(66-91-35-18-15-19-36-91)191-126(228)75-189-137(239)106(63-84(2)3)202-157(259)116(211-136(238)95(175)69-128(231)232)77-271-273-79-118(215-159(119)261)156(258)200-104(43-30-59-188-170(183)184)166(268)221-60-31-44-122(221)161(263)207-112(71-125(177)227)149(251)203-107(64-85(4)5)152(254)217-132(87(8)9)164(266)216-120/h14-19,33-36,46-49,74,83-89,95-123,131-134,223-225H,13,20-32,37-45,50-73,75-82,171-175H2,1-12H3,(H2,176,226)(H2,177,227)(H2,178,237)(H,185,190)(H,189,239)(H,191,228)(H,192,241)(H,193,246)(H,194,249)(H,195,252)(H,196,256)(H,197,257)(H,198,240)(H,199,248)(H,200,258)(H,201,265)(H,202,259)(H,203,251)(H,204,242)(H,205,253)(H,206,250)(H,207,263)(H,208,264)(H,209,267)(H,210,260)(H,211,238)(H,212,244)(H,213,245)(H,214,243)(H,215,261)(H,216,266)(H,217,254)(H,218,255)(H,219,262)(H,220,247)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H4,179,180,186)(H4,181,182,187)(H4,183,184,188)/t88-,89+,95-,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-,131-,132-,133-,134-/m0/s1
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| InChIKey |
GHCUWUHVSLYLCD-ZNUOLFGASA-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