General Information of the Compound
| Compound ID |
CP0491026
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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-45,69,92-tris(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-4,48-bis(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 |
C173H265N53O46S7
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| Molecular Weight |
4047.817
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| Canonical SMILES |
CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC2=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@@H](N)CC(O)=O
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| InChI |
InChI=1S/C173H265N53O46S7/c1-86(2)62-109-140(242)193-76-131(233)195-111(65-92-34-15-12-16-35-92)148(250)202-106(51-61-273-10)146(248)197-104(42-27-56-189-171(182)183)141(243)196-102(40-21-25-54-176)144(246)217-124-82-277-279-84-126-161(263)214-119(77-227)157(259)200-105(43-28-57-190-172(184)185)147(249)224-137(90(9)229)168(270)213-114(68-95-75-188-85-194-95)150(252)198-100(38-19-23-52-174)143(245)208-113(67-94-74-192-99-37-18-17-36-97(94)99)149(251)219-122(158(260)201-101(39-20-24-53-175)142(244)207-112(66-93-47-49-96(230)50-48-93)156(258)223-135(88(5)6)166(268)204-108(138(181)240)64-91-32-13-11-14-33-91)80-275-278-83-125(218-145(247)103(41-22-26-55-177)199-153(255)117(72-133(236)237)210-151(253)115(70-129(179)231)209-154(256)118(73-134(238)239)212-165(267)128-46-31-60-226(128)170(272)120(78-228)215-162(124)264)163(265)220-123(81-276-274-79-121(160(262)205-109)216-139(241)98(178)69-132(234)235)159(261)203-107(44-29-58-191-173(186)187)169(271)225-59-30-45-127(225)164(266)211-116(71-130(180)232)152(254)206-110(63-87(3)4)155(257)222-136(89(7)8)167(269)221-126/h11-18,32-37,47-50,74-75,85-90,98,100-128,135-137,192,227-230H,19-31,38-46,51-73,76-84,174-178H2,1-10H3,(H2,179,231)(H2,180,232)(H2,181,240)(H,188,194)(H,193,242)(H,195,233)(H,196,243)(H,197,248)(H,198,252)(H,199,255)(H,200,259)(H,201,260)(H,202,250)(H,203,261)(H,204,268)(H,205,262)(H,206,254)(H,207,244)(H,208,245)(H,209,256)(H,210,253)(H,211,266)(H,212,267)(H,213,270)(H,214,263)(H,215,264)(H,216,241)(H,217,246)(H,218,247)(H,219,251)(H,220,265)(H,221,269)(H,222,257)(H,223,258)(H,224,249)(H,234,235)(H,236,237)(H,238,239)(H4,182,183,189)(H4,184,185,190)(H4,186,187,191)/t90-,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+,128+,135+,136+,137+/m1/s1
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| InChIKey |
SJQGRGGPJKCKQL-MVRRBTADSA-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