General Information of the Compound
| Compound ID |
CP0408659
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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)-13,48-bis(2-carboxyethyl)-45-(carboxymethyl)-39-[(1R)-1-hydroxyethyl]-30,36-bis(1H-indol-3-ylmethyl)-57-methyl-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 |
C160H245BrN48O42S6
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| Molecular Weight |
3785.32
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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](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)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/C160H245BrN48O42S6/c1-11-14-33-96-138(232)199-112(65-85-70-179-93-35-18-16-32-89(85)93)150(244)209-128(83(10)210)157(251)207-119-78-257-254-74-115-151(245)191-100(39-22-26-58-165)139(233)197-109(63-80(6)7)146(240)200-111(66-86-71-180-94-45-43-87(161)67-90(86)94)148(242)205-117(152(246)192-102(41-28-60-176-159(171)172)137(231)185-98(37-20-24-56-163)136(230)194-107(49-54-125(219)220)144(238)208-127(129(168)223)81(8)13-3)76-255-252-73-114(202-130(224)82(9)182-133(227)101(40-27-59-175-158(169)170)188-135(229)97(36-19-23-55-162)186-143(237)106(48-53-124(217)218)195-149(243)113(68-126(221)222)201-155(119)249)156(250)206-118(153(247)193-104(47-52-123(215)216)132(226)181-72-121(212)183-108(62-79(4)5)145(239)190-103(141(235)204-115)42-29-61-177-160(173)174)77-256-253-75-116(203-134(228)95(30-12-2)184-131(225)91(166)44-51-122(213)214)154(248)196-105(46-50-120(167)211)142(236)187-99(38-21-25-57-164)140(234)198-110(147(241)189-96)64-84-69-178-92-34-17-15-31-88(84)92/h2,15-18,31-32,34-35,43,45,67,69-71,79-83,91,95-119,127-128,178-180,210H,11,13-14,19-30,33,36-42,44,46-66,68,72-78,162-166H2,1,3-10H3,(H2,167,211)(H2,168,223)(H,181,226)(H,182,227)(H,183,212)(H,184,225)(H,185,231)(H,186,237)(H,187,236)(H,188,229)(H,189,241)(H,190,239)(H,191,245)(H,192,246)(H,193,247)(H,194,230)(H,195,243)(H,196,248)(H,197,233)(H,198,234)(H,199,232)(H,200,240)(H,201,249)(H,202,224)(H,203,228)(H,204,235)(H,205,242)(H,206,250)(H,207,251)(H,208,238)(H,209,244)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H4,169,170,175)(H4,171,172,176)(H4,173,174,177)/t81-,82-,83+,91-,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 |
NNBQSDGKUCGYMG-CLZMAVSJSA-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