General Information of the Compound
| Compound ID |
CP0414639
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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-naphthalen-1-yl-1-oxopropan-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 |
C184H273N53O45S7
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| Molecular Weight |
4172.003
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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](Cc2cccc3ccccc23)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/C184H273N53O45S7/c1-11-97(8)147-181(282)237-68-35-54-139(237)177(278)224-130(82-145(248)249)167(268)221-127(79-140(190)241)164(265)222-129(81-144(246)247)166(267)210-114(49-25-29-63-188)156(257)228-135-90-287-285-88-133(170(271)212-112(47-23-27-61-186)153(254)218-123(74-101-55-57-106(240)58-56-101)160(261)220-124(75-103-42-30-41-102-40-18-19-43-107(102)103)161(262)215-119(149(192)250)72-99-36-14-12-15-37-99)230-162(263)125(76-104-83-203-110-45-21-20-44-108(104)110)219-154(255)111(46-22-26-60-185)209-163(264)126(77-105-84-199-93-205-105)225-179(280)148(98(9)239)235-158(259)116(51-32-65-201-183(195)196)211-169(270)131(86-238)226-173(274)136-91-288-289-92-137(175(276)234-147)229-155(256)113(48-24-28-62-187)207-152(253)115(50-31-64-200-182(193)194)208-157(258)117(59-69-283-10)213-159(260)122(73-100-38-16-13-17-39-100)206-142(243)85-204-151(252)120(70-94(2)3)216-172(273)132(227-150(251)109(189)78-143(244)245)87-284-286-89-134(231-174(135)275)171(272)214-118(52-33-66-202-184(197)198)180(281)236-67-34-53-138(236)176(277)223-128(80-141(191)242)165(266)217-121(71-95(4)5)168(269)233-146(96(6)7)178(279)232-136/h12-21,30,36-45,55-58,83-84,93-98,109,111-139,146-148,203,238-240H,11,22-29,31-35,46-54,59-82,85-92,185-189H2,1-10H3,(H2,190,241)(H2,191,242)(H2,192,250)(H,199,205)(H,204,252)(H,206,243)(H,207,253)(H,208,258)(H,209,264)(H,210,267)(H,211,270)(H,212,271)(H,213,260)(H,214,272)(H,215,262)(H,216,273)(H,217,266)(H,218,254)(H,219,255)(H,220,261)(H,221,268)(H,222,265)(H,223,277)(H,224,278)(H,225,280)(H,226,274)(H,227,251)(H,228,257)(H,229,256)(H,230,263)(H,231,275)(H,232,279)(H,233,269)(H,234,276)(H,235,259)(H,244,245)(H,246,247)(H,248,249)(H4,193,194,200)(H4,195,196,201)(H4,197,198,202)/t97-,98+,109-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,146-,147-,148-/m0/s1
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| InChIKey |
OEDXJWJKZWZZTK-NLEDQVIFSA-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