General Information of the Compound
| Compound ID |
CP0401849
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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)-16,60-bis(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,92-bis(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-69-(pyridin-2-ylmethyl)-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 |
C178H267N51O45S7
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| Molecular Weight |
4065.875
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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](Cc4ccccn4)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/C178H267N51O45S7/c1-13-94(10)142-176(274)229-64-35-50-133(229)171(269)214-123(78-139(240)241)160(258)211-120(75-134(184)233)157(255)212-122(77-138(238)239)159(257)202-109(46-25-30-59-182)151(249)219-129-86-279-277-84-127(164(262)204-107(44-23-28-57-180)148(246)209-117(70-98-51-53-102(232)54-52-98)162(260)225-140(92(6)7)172(270)206-113(144(186)242)68-96-36-16-14-17-37-96)221-155(253)118(71-99-79-195-105-42-21-20-41-103(99)105)210-149(247)106(43-22-27-56-179)201-156(254)119(73-101-80-191-89-197-101)215-174(272)143(95(11)231)227-153(251)111(48-33-62-194-178(189)190)203-163(261)125(82-230)217-167(265)130-87-280-281-88-131(169(267)226-142)220-150(248)108(45-24-29-58-181)199-147(245)110(47-32-61-193-177(187)188)200-152(250)112(55-65-275-12)205-154(252)116(69-97-38-18-15-19-39-97)198-136(235)81-196-146(244)114(66-90(2)3)207-165(263)126(218-145(243)104(183)74-137(236)237)83-276-278-85-128(222-168(129)266)166(264)216-124(72-100-40-26-31-60-192-100)175(273)228-63-34-49-132(228)170(268)213-121(76-135(185)234)158(256)208-115(67-91(4)5)161(259)224-141(93(8)9)173(271)223-130/h14-21,26,31,36-42,51-54,60,79-80,89-95,104,106-133,140-143,195,230-232H,13,22-25,27-30,32-35,43-50,55-59,61-78,81-88,179-183H2,1-12H3,(H2,184,233)(H2,185,234)(H2,186,242)(H,191,197)(H,196,244)(H,198,235)(H,199,245)(H,200,250)(H,201,254)(H,202,257)(H,203,261)(H,204,262)(H,205,252)(H,206,270)(H,207,263)(H,208,256)(H,209,246)(H,210,247)(H,211,258)(H,212,255)(H,213,268)(H,214,269)(H,215,272)(H,216,264)(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)(H4,187,188,193)(H4,189,190,194)/t94-,95+,104-,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-,131-,132-,133-,140-,141-,142-,143-/m0/s1
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| InChIKey |
SKQUCWIXMWXCIE-BITKNNNISA-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