General Information of the Compound
| Compound ID |
CP0424606
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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]-22,36,63,92-tetrakis(4-aminobutyl)-16,60-bis(2-amino-2-oxoethyl)-83-benzyl-4-[(2S)-butan-2-yl]-45,66,89-tris(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 |
C177H276N54O45S7
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| Molecular Weight |
4104.957
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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](CCCCN)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/C177H276N54O45S7/c1-13-93(10)140-174(276)231-64-35-50-131(231)170(272)218-123(77-137(242)243)160(262)216-121(75-133(185)236)158(260)217-122(76-136(240)241)159(261)205-108(46-26-31-60-182)151(253)222-128-85-281-279-83-126(164(266)207-106(44-24-29-58-180)147(249)213-117(70-97-51-53-100(234)54-52-97)162(264)228-138(91(6)7)171(273)210-113(142(186)244)68-95-36-16-14-17-37-95)224-155(257)118(71-98-78-197-103-41-21-20-40-101(98)103)214-148(250)105(43-23-28-57-179)204-156(258)119(72-99-79-193-88-199-99)219-173(275)141(94(11)233)230-153(255)111(49-34-63-196-177(191)192)206-163(265)124(81-232)220-167(269)129-86-282-283-87-130(169(271)229-140)223-150(252)107(45-25-30-59-181)202-145(247)109(47-32-61-194-175(187)188)203-152(254)112(55-65-277-12)209-154(256)116(69-96-38-18-15-19-39-96)200-134(237)80-198-144(246)114(66-89(2)3)211-166(268)125(221-143(245)102(183)73-135(238)239)82-278-280-84-127(225-168(128)270)165(267)208-110(48-33-62-195-176(189)190)146(248)201-104(42-22-27-56-178)149(251)215-120(74-132(184)235)157(259)212-115(67-90(4)5)161(263)227-139(92(8)9)172(274)226-129/h14-21,36-41,51-54,78-79,88-94,102,104-131,138-141,197,232-234H,13,22-35,42-50,55-77,80-87,178-183H2,1-12H3,(H2,184,235)(H2,185,236)(H2,186,244)(H,193,199)(H,198,246)(H,200,237)(H,201,248)(H,202,247)(H,203,254)(H,204,258)(H,205,261)(H,206,265)(H,207,266)(H,208,267)(H,209,256)(H,210,273)(H,211,268)(H,212,259)(H,213,249)(H,214,250)(H,215,251)(H,216,262)(H,217,260)(H,218,272)(H,219,275)(H,220,269)(H,221,245)(H,222,253)(H,223,252)(H,224,257)(H,225,270)(H,226,274)(H,227,263)(H,228,264)(H,229,271)(H,230,255)(H,238,239)(H,240,241)(H,242,243)(H4,187,188,194)(H4,189,190,195)(H4,191,192,196)/t93-,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-,131-,138-,139-,140-,141-/m0/s1
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| InChIKey |
RCPXNDYGDIWIIH-PHGCRLBGSA-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