General Information of the Compound
| Compound ID |
CP0545525
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| Compound Name |
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)-77-[[(2S)-2-amino-3-carboxypropanoyl]amino]-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-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-4-yl]methyl]benzoic acid
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| Structure |
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| Formula |
C180H269N53O47S7
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| Molecular Weight |
4151.925
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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](Cc1ccc(cc1)C(O)=O)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/C180H269N53O47S7/c1-90(2)66-115-146(248)200-81-137(239)202-117(69-96-34-15-12-16-35-96)154(256)209-112(55-65-281-10)152(254)204-110(42-27-60-196-178(189)190)147(249)203-108(40-21-25-58-183)150(252)224-130-86-285-287-88-132-168(270)222-126(82-234)163(265)207-111(43-28-61-197-179(191)192)153(255)231-143(94(9)235)174(276)220-120(73-101-80-195-89-201-101)156(258)205-106(38-19-23-56-181)149(251)215-119(72-100-79-199-105-37-18-17-36-103(100)105)155(257)226-128(164(266)208-107(39-20-24-57-182)148(250)214-118(70-98-49-53-102(236)54-50-98)162(264)230-141(92(5)6)172(274)211-114(144(188)246)68-95-32-13-11-14-33-95)84-283-286-87-131(225-151(253)109(41-22-26-59-184)206-159(261)123(77-139(242)243)217-157(259)121(75-135(186)237)216-160(262)124(78-140(244)245)219-171(273)134-46-31-64-233(134)176(278)125(221-167(130)269)71-97-47-51-99(52-48-97)177(279)280)169(271)227-129(85-284-282-83-127(166(268)212-115)223-145(247)104(185)74-138(240)241)165(267)210-113(44-29-62-198-180(193)194)175(277)232-63-30-45-133(232)170(272)218-122(76-136(187)238)158(260)213-116(67-91(3)4)161(263)229-142(93(7)8)173(275)228-132/h11-18,32-37,47-54,79-80,89-94,104,106-134,141-143,199,234-236H,19-31,38-46,55-78,81-88,181-185H2,1-10H3,(H2,186,237)(H2,187,238)(H2,188,246)(H,195,201)(H,200,248)(H,202,239)(H,203,249)(H,204,254)(H,205,258)(H,206,261)(H,207,265)(H,208,266)(H,209,256)(H,210,267)(H,211,274)(H,212,268)(H,213,260)(H,214,250)(H,215,251)(H,216,262)(H,217,259)(H,218,272)(H,219,273)(H,220,276)(H,221,269)(H,222,270)(H,223,247)(H,224,252)(H,225,253)(H,226,257)(H,227,271)(H,228,275)(H,229,263)(H,230,264)(H,231,255)(H,240,241)(H,242,243)(H,244,245)(H,279,280)(H4,189,190,196)(H4,191,192,197)(H4,193,194,198)/t94-,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+,134+,141+,142+,143+/m1/s1
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| InChIKey |
TYLDPTPQSZQRAN-PWPPRMTHSA-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