General Information of the Compound
| Compound ID |
CP0420070
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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-5-carbamimidamido-1-oxopentan-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)-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 |
C173H274N56O45S7
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| Molecular Weight |
4082.911
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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](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)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/C173H274N56O45S7/c1-13-89(10)135-169(274)229-61-32-46-126(229)164(269)215-117(73-132(240)241)153(258)212-114(70-127(179)233)150(255)213-116(72-131(238)239)152(257)203-103(40-22-26-55-177)144(249)219-122-81-279-277-79-120(157(262)205-101(38-20-24-53-175)141(246)210-111(66-92-47-49-95(232)50-48-92)155(260)225-133(87(6)7)165(270)199-99(137(181)242)41-27-56-191-170(182)183)221-148(253)112(67-93-74-195-98-36-18-17-35-96(93)98)211-142(247)100(37-19-23-52-174)202-149(254)113(68-94-75-190-84-197-94)216-167(272)136(90(11)231)227-146(251)105(43-29-58-193-172(186)187)204-156(261)118(77-230)217-160(265)123-82-280-281-83-124(162(267)226-135)220-143(248)102(39-21-25-54-176)200-140(245)104(42-28-57-192-171(184)185)201-145(250)106(51-62-275-12)206-147(252)110(65-91-33-15-14-16-34-91)198-129(235)76-196-139(244)108(63-85(2)3)208-159(264)119(218-138(243)97(178)69-130(236)237)78-276-278-80-121(222-161(122)266)158(263)207-107(44-30-59-194-173(188)189)168(273)228-60-31-45-125(228)163(268)214-115(71-128(180)234)151(256)209-109(64-86(4)5)154(259)224-134(88(8)9)166(271)223-123/h14-18,33-36,47-50,74-75,84-90,97,99-126,133-136,195,230-232H,13,19-32,37-46,51-73,76-83,174-178H2,1-12H3,(H2,179,233)(H2,180,234)(H2,181,242)(H,190,197)(H,196,244)(H,198,235)(H,199,270)(H,200,245)(H,201,250)(H,202,254)(H,203,257)(H,204,261)(H,205,262)(H,206,252)(H,207,263)(H,208,264)(H,209,256)(H,210,246)(H,211,247)(H,212,258)(H,213,255)(H,214,268)(H,215,269)(H,216,272)(H,217,265)(H,218,243)(H,219,249)(H,220,248)(H,221,253)(H,222,266)(H,223,271)(H,224,259)(H,225,260)(H,226,267)(H,227,251)(H,236,237)(H,238,239)(H,240,241)(H4,182,183,191)(H4,184,185,192)(H4,186,187,193)(H4,188,189,194)/t89-,90+,97-,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-,125-,126-,133-,134-,135-,136-/m0/s1
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| InChIKey |
DSWZZSPEMAQNNY-QZZDFEHJSA-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