General Information of the Compound
| Compound ID |
CP0498084
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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)-4,39-bis(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-77-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C176H267N55O45S7
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| Molecular Weight |
4097.881
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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](Cc1cnc[nH]1)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/C176H267N55O45S7/c1-88(2)62-112-143(246)197-78-134(237)200-114(65-94-34-15-12-16-35-94)151(254)207-109(51-61-277-10)149(252)202-107(42-27-56-193-174(185)186)144(247)201-105(40-21-25-54-179)147(250)222-127-83-281-283-85-129-165(268)220-123(79-232)160(263)205-108(43-28-57-194-175(187)188)150(253)229-140(92(9)233)171(274)218-117(68-97-76-191-86-198-97)153(256)203-103(38-19-23-52-177)146(249)213-116(67-96-75-196-102-37-18-17-36-100(96)102)152(255)224-125(161(264)206-104(39-20-24-53-178)145(248)212-115(66-95-47-49-99(234)50-48-95)159(262)228-138(90(5)6)169(272)209-111(141(184)244)64-93-32-13-11-14-33-93)81-279-282-84-128(223-148(251)106(41-22-26-55-180)204-156(259)120(73-136(240)241)215-154(257)118(71-132(182)235)214-157(260)121(74-137(242)243)217-168(271)131-46-31-60-231(131)173(276)122(219-164(127)267)69-98-77-192-87-199-98)166(269)225-126(82-280-278-80-124(163(266)210-112)221-142(245)101(181)70-135(238)239)162(265)208-110(44-29-58-195-176(189)190)172(275)230-59-30-45-130(230)167(270)216-119(72-133(183)236)155(258)211-113(63-89(3)4)158(261)227-139(91(7)8)170(273)226-129/h11-18,32-37,47-50,75-77,86-92,101,103-131,138-140,196,232-234H,19-31,38-46,51-74,78-85,177-181H2,1-10H3,(H2,182,235)(H2,183,236)(H2,184,244)(H,191,198)(H,192,199)(H,197,246)(H,200,237)(H,201,247)(H,202,252)(H,203,256)(H,204,259)(H,205,263)(H,206,264)(H,207,254)(H,208,265)(H,209,272)(H,210,266)(H,211,258)(H,212,248)(H,213,249)(H,214,260)(H,215,257)(H,216,270)(H,217,271)(H,218,274)(H,219,267)(H,220,268)(H,221,245)(H,222,250)(H,223,251)(H,224,255)(H,225,269)(H,226,273)(H,227,261)(H,228,262)(H,229,253)(H,238,239)(H,240,241)(H,242,243)(H4,185,186,193)(H4,187,188,194)(H4,189,190,195)/t92-,101+,103+,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+/m1/s1
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| InChIKey |
XWNXLYNIWAXGBY-QRAYEKQYSA-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