General Information of the Compound
| Compound ID |
CP0420285
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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,66S,69R,74R,77S,83S,86S,89S,92S)-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]-22,36,92-tris(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-83-benzyl-4-[(2S)-butan-2-yl]-45,63,66,89-tetrakis(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,77-bis(2-methylpropyl)-86-(2-methylsulfanylethyl)-a,2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,65,68,75,78,81,84,87,90,93-octacosaoxo-54-propan-2-yl-27,28,71,72,96,97-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,64,67,76,79,82,85,88,91,94,99-octacosazatetracyclo[49.43.4.225,69.06,10]hectan-74-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C177H276N56O45S7
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| Molecular Weight |
4132.971
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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](CCCNC(N)=N)NC(=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](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/C177H276N56O45S7/c1-13-92(10)139-173(278)233-63-34-49-130(233)169(274)220-122(76-136(244)245)159(264)218-120(74-132(184)238)157(262)219-121(75-135(242)243)158(263)207-106(44-25-29-58-181)150(255)224-127-84-283-281-82-125(163(268)209-104(42-23-27-56-179)146(251)215-116(69-96-50-52-99(236)53-51-96)161(266)230-137(90(6)7)170(275)212-112(141(185)246)67-94-35-16-14-17-36-94)226-154(259)117(70-97-77-199-102-40-21-20-39-100(97)102)216-147(252)103(41-22-26-55-178)206-155(260)118(71-98-78-194-87-201-98)221-172(277)140(93(11)235)232-152(257)110(48-33-62-198-177(192)193)208-162(267)123(80-234)222-166(271)128-85-284-285-86-129(168(273)231-139)225-149(254)105(43-24-28-57-180)203-144(249)107(45-30-59-195-174(186)187)205-151(256)111(54-64-279-12)211-153(258)115(68-95-37-18-15-19-38-95)202-133(239)79-200-143(248)113(65-88(2)3)213-165(270)124(223-142(247)101(182)72-134(240)241)81-280-282-83-126(227-167(127)272)164(269)210-108(46-31-60-196-175(188)189)145(250)204-109(47-32-61-197-176(190)191)148(253)217-119(73-131(183)237)156(261)214-114(66-89(4)5)160(265)229-138(91(8)9)171(276)228-128/h14-21,35-40,50-53,77-78,87-93,101,103-130,137-140,199,234-236H,13,22-34,41-49,54-76,79-86,178-182H2,1-12H3,(H2,183,237)(H2,184,238)(H2,185,246)(H,194,201)(H,200,248)(H,202,239)(H,203,249)(H,204,250)(H,205,256)(H,206,260)(H,207,263)(H,208,267)(H,209,268)(H,210,269)(H,211,258)(H,212,275)(H,213,270)(H,214,261)(H,215,251)(H,216,252)(H,217,253)(H,218,264)(H,219,262)(H,220,274)(H,221,277)(H,222,271)(H,223,247)(H,224,255)(H,225,254)(H,226,259)(H,227,272)(H,228,276)(H,229,265)(H,230,266)(H,231,273)(H,232,257)(H,240,241)(H,242,243)(H,244,245)(H4,186,187,195)(H4,188,189,196)(H4,190,191,197)(H4,192,193,198)/t92-,93+,101-,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-,129-,130-,137-,138-,139-,140-/m0/s1
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| InChIKey |
IKDNIKGLNOCRPB-PVMFBFNOSA-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