General Information of the Compound
| Compound ID |
CP0483525
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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-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-4-(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 |
C178H268N54O45S7
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| Molecular Weight |
4108.904
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| Canonical SMILES |
CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](Cc1ccccn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC2=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@@H](N)CC(O)=O
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| InChI |
InChI=1S/C178H268N54O45S7/c1-90(2)66-114-145(247)199-81-136(238)201-116(69-96-36-15-12-16-37-96)153(255)208-111(54-65-278-10)151(253)203-109(45-29-60-195-176(187)188)146(248)202-107(43-21-26-57-181)149(251)223-129-86-282-284-88-131-167(269)221-125(82-233)162(264)206-110(46-30-61-196-177(189)190)152(254)230-142(94(9)234)173(275)219-119(73-100-80-193-89-200-100)155(257)204-105(41-19-24-55-179)148(250)214-118(71-98-79-198-104-40-18-17-39-102(98)104)154(256)225-127(163(265)207-106(42-20-25-56-180)147(249)213-117(70-97-50-52-101(235)53-51-97)161(263)229-140(92(5)6)171(273)210-113(143(186)245)68-95-34-13-11-14-35-95)84-280-283-87-130(224-150(252)108(44-22-27-58-182)205-158(260)122(77-138(241)242)216-156(258)120(75-134(184)236)215-159(261)123(78-139(243)244)218-170(272)133-49-33-64-232(133)175(277)124(220-166(129)268)72-99-38-23-28-59-194-99)168(270)226-128(85-281-279-83-126(165(267)211-114)222-144(246)103(183)74-137(239)240)164(266)209-112(47-31-62-197-178(191)192)174(276)231-63-32-48-132(231)169(271)217-121(76-135(185)237)157(259)212-115(67-91(3)4)160(262)228-141(93(7)8)172(274)227-131/h11-18,23,28,34-40,50-53,59,79-80,89-94,103,105-133,140-142,198,233-235H,19-22,24-27,29-33,41-49,54-58,60-78,81-88,179-183H2,1-10H3,(H2,184,236)(H2,185,237)(H2,186,245)(H,193,200)(H,199,247)(H,201,238)(H,202,248)(H,203,253)(H,204,257)(H,205,260)(H,206,264)(H,207,265)(H,208,255)(H,209,266)(H,210,273)(H,211,267)(H,212,259)(H,213,249)(H,214,250)(H,215,261)(H,216,258)(H,217,271)(H,218,272)(H,219,275)(H,220,268)(H,221,269)(H,222,246)(H,223,251)(H,224,252)(H,225,256)(H,226,270)(H,227,274)(H,228,262)(H,229,263)(H,230,254)(H,239,240)(H,241,242)(H,243,244)(H4,187,188,195)(H4,189,190,196)(H4,191,192,197)/t94-,103+,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+,132+,133+,140+,141+,142+/m1/s1
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| InChIKey |
JWBQWYNVKVZZLS-PPJXZUAQSA-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