General Information of the Compound
| Compound ID |
CP0414593
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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)-60-(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)-16,33-bis(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 |
C183H275N53O44S7
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| Molecular Weight |
4146.009
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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](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C1=O)C(C)C
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| InChI |
InChI=1S/C183H275N53O44S7/c1-13-97(10)146-180(280)236-67-36-53-138(236)175(275)222-129(80-143(246)247)164(264)219-124(74-102-81-201-109-43-22-20-41-106(102)109)159(259)220-128(79-142(244)245)163(263)209-114(48-27-31-62-187)155(255)226-134-89-285-283-87-132(168(268)211-112(46-25-29-60-185)152(252)217-123(73-101-54-56-105(239)57-55-101)166(266)232-144(95(6)7)176(276)214-119(148(190)248)71-99-37-16-14-17-38-99)228-160(260)125(75-103-82-202-110-44-23-21-42-107(103)110)218-153(253)111(45-24-28-59-184)208-161(261)126(76-104-83-197-92-204-104)223-178(278)147(98(11)238)234-157(257)116(50-33-64-199-182(193)194)210-167(267)130(85-237)224-171(271)135-90-286-287-91-136(173(273)233-146)227-154(254)113(47-26-30-61-186)206-151(251)115(49-32-63-198-181(191)192)207-156(256)117(58-68-281-12)212-158(258)122(72-100-39-18-15-19-40-100)205-140(241)84-203-150(250)120(69-93(2)3)215-170(270)131(225-149(249)108(188)77-141(242)243)86-282-284-88-133(229-172(134)272)169(269)213-118(51-34-65-200-183(195)196)179(279)235-66-35-52-137(235)174(274)221-127(78-139(189)240)162(262)216-121(70-94(4)5)165(265)231-145(96(8)9)177(277)230-135/h14-23,37-44,54-57,81-83,92-98,108,111-138,144-147,201-202,237-239H,13,24-36,45-53,58-80,84-91,184-188H2,1-12H3,(H2,189,240)(H2,190,248)(H,197,204)(H,203,250)(H,205,241)(H,206,251)(H,207,256)(H,208,261)(H,209,263)(H,210,267)(H,211,268)(H,212,258)(H,213,269)(H,214,276)(H,215,270)(H,216,262)(H,217,252)(H,218,253)(H,219,264)(H,220,259)(H,221,274)(H,222,275)(H,223,278)(H,224,271)(H,225,249)(H,226,255)(H,227,254)(H,228,260)(H,229,272)(H,230,277)(H,231,265)(H,232,266)(H,233,273)(H,234,257)(H,242,243)(H,244,245)(H,246,247)(H4,191,192,198)(H4,193,194,199)(H4,195,196,200)/t97-,98+,108-,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-,144-,145-,146-,147-/m0/s1
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| InChIKey |
IMQQVRXQPMXLCR-RXVBLHJWSA-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