General Information of the Compound
| Compound ID |
CP0529120
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| Compound Name |
(4S)-4-amino-5-[[(2S)-1-[[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,51S,54S,57S,60R,65R,68S,71S,74S)-65-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-27,51,74-tris(4-aminobutyl)-24-(3-amino-3-oxopropyl)-68-[(5-bromo-1H-indol-3-yl)methyl]-33-butyl-4,54-bis(3-carbamimidamidopropyl)-13,57-bis(2-carboxyethyl)-45-(carboxymethyl)-39-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-30,36-bis(1H-indol-3-ylmethyl)-7,71-bis(2-methylpropyl)-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,81-tricosaoxo-18,19,62,63,78,79-hexathia-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,66,69,72,75,82-tricosazatricyclo[40.34.4.216,60]dooctacontan-21-yl]amino]-1-oxopent-4-yn-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C160H245BrN48O43S6
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| Molecular Weight |
3801.319
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(N)=O)NC(=O)[C@H](CC#C)NC(=O)[C@@H](N)CCC(O)=O
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| InChI |
InChI=1S/C160H245BrN48O43S6/c1-10-13-32-95-137(232)198-111(64-84-69-179-92-34-17-15-31-88(84)92)149(244)209-128(82(9)211)157(252)207-119-78-258-254-73-114-151(246)190-99(38-21-25-57-165)138(233)196-108(62-80(6)7)145(240)199-110(65-85-70-180-93-44-42-86(161)66-89(85)93)147(242)205-116(152(247)191-101(40-27-59-176-159(171)172)135(230)184-96(35-18-22-54-162)134(229)194-106(48-53-125(220)221)143(238)208-127(129(168)224)81(8)12-3)75-255-257-77-118(204-142(237)105(47-52-124(218)219)193-136(231)100(39-26-58-175-158(169)170)186-133(228)97(36-19-23-55-163)189-150(245)113(72-210)201-148(243)112(67-126(222)223)200-155(119)250)156(251)206-117(153(248)192-103(46-51-123(216)217)131(226)181-71-121(213)182-107(61-79(4)5)144(239)188-102(140(235)203-114)41-28-60-177-160(173)174)76-256-253-74-115(202-132(227)94(29-11-2)183-130(225)90(166)43-50-122(214)215)154(249)195-104(45-49-120(167)212)141(236)185-98(37-20-24-56-164)139(234)197-109(146(241)187-95)63-83-68-178-91-33-16-14-30-87(83)91/h2,14-17,30-31,33-34,42,44,66,68-70,79-82,90,94-119,127-128,178-180,210-211H,10,12-13,18-29,32,35-41,43,45-65,67,71-78,162-166H2,1,3-9H3,(H2,167,212)(H2,168,224)(H,181,226)(H,182,213)(H,183,225)(H,184,230)(H,185,236)(H,186,228)(H,187,241)(H,188,239)(H,189,245)(H,190,246)(H,191,247)(H,192,248)(H,193,231)(H,194,229)(H,195,249)(H,196,233)(H,197,234)(H,198,232)(H,199,240)(H,200,250)(H,201,243)(H,202,227)(H,203,235)(H,204,237)(H,205,242)(H,206,251)(H,207,252)(H,208,238)(H,209,244)(H,214,215)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H4,169,170,175)(H4,171,172,176)(H4,173,174,177)/t81-,82+,90-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,127-,128-/m0/s1
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| InChIKey |
KIIZVCWLLOZRPV-KXNDJFJVSA-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: PT01000, Sodium channel protein type 9 subunit alpha