General Information of the Compound
| Compound ID |
CP0434638
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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)-33-(1H-indol-3-ylmethyl)-16-methyl-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 |
C175H270N52O44S7
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| Molecular Weight |
4030.874
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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](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C1=O)C(C)C
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| InChI |
InChI=1S/C175H270N52O44S7/c1-14-92(10)138-172(271)227-64-35-50-130(227)167(266)213-120(75-134(235)236)151(250)196-93(11)141(240)207-121(76-135(237)238)156(255)201-107(45-26-30-59-179)148(247)217-126-84-276-274-82-124(160(259)203-105(43-24-28-57-177)145(244)210-116(70-97-51-53-100(230)54-52-97)158(257)223-136(90(6)7)168(267)206-112(140(182)239)68-95-36-17-15-18-37-95)219-153(252)117(71-98-77-193-103-41-22-21-40-101(98)103)211-146(245)104(42-23-27-56-176)200-154(253)118(72-99-78-189-87-195-99)214-170(269)139(94(12)229)225-150(249)109(47-32-61-191-174(185)186)202-159(258)122(80-228)215-163(262)127-85-277-278-86-128(165(264)224-138)218-147(246)106(44-25-29-58-178)198-144(243)108(46-31-60-190-173(183)184)199-149(248)110(55-65-272-13)204-152(251)115(69-96-38-19-16-20-39-96)197-132(232)79-194-143(242)113(66-88(2)3)208-162(261)123(216-142(241)102(180)73-133(233)234)81-273-275-83-125(220-164(126)263)161(260)205-111(48-33-62-192-175(187)188)171(270)226-63-34-49-129(226)166(265)212-119(74-131(181)231)155(254)209-114(67-89(4)5)157(256)222-137(91(8)9)169(268)221-127/h15-22,36-41,51-54,77-78,87-94,102,104-130,136-139,193,228-230H,14,23-35,42-50,55-76,79-86,176-180H2,1-13H3,(H2,181,231)(H2,182,239)(H,189,195)(H,194,242)(H,196,250)(H,197,232)(H,198,243)(H,199,248)(H,200,253)(H,201,255)(H,202,258)(H,203,259)(H,204,251)(H,205,260)(H,206,267)(H,207,240)(H,208,261)(H,209,254)(H,210,244)(H,211,245)(H,212,265)(H,213,266)(H,214,269)(H,215,262)(H,216,241)(H,217,247)(H,218,246)(H,219,252)(H,220,263)(H,221,268)(H,222,256)(H,223,257)(H,224,264)(H,225,249)(H,233,234)(H,235,236)(H,237,238)(H4,183,184,190)(H4,185,186,191)(H4,187,188,192)/t92-,93-,94+,102-,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-,136-,137-,138-,139-/m0/s1
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| InChIKey |
YFYCMZDATIKPMW-LSWKWRIQSA-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