General Information of the Compound
| Compound ID |
CP0476915
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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]-27,74-bis(4-aminobutyl)-24-(3-amino-3-oxopropyl)-68-[(5-bromo-1H-indol-3-yl)methyl]-33-butyl-4,54-bis(3-carbamimidamidopropyl)-13,51-bis(2-carboxyethyl)-45-(carboxymethyl)-39-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-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 |
C157H238BrN47O43S6
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| Molecular Weight |
3744.223
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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](CCC(O)=O)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/C157H238BrN47O43S6/c1-11-14-31-93-134(228)194-108(61-82-66-175-90-33-18-16-30-86(82)90)146(240)205-125(80(10)207)154(248)203-116-75-254-251-71-112-148(242)186-96(36-21-24-54-161)135(229)192-105(59-77(6)7)142(236)195-107(62-83-67-176-91-42-40-84(158)63-87(83)91)144(238)201-114(149(243)187-98(38-26-56-172-156(167)168)133(227)181-94(34-19-22-52-159)132(226)189-103(46-51-122(216)217)140(234)204-124(126(164)220)78(8)13-3)73-252-249-70-111(198-127(221)79(9)178-130(224)97(37-25-55-171-155(165)166)183-139(233)102(45-50-121(214)215)190-147(241)110(69-206)197-145(239)109(64-123(218)219)196-152(116)246)153(247)202-115(150(244)188-100(44-49-120(212)213)129(223)177-68-118(209)179-104(58-76(4)5)141(235)185-99(137(231)200-112)39-27-57-173-157(169)170)74-253-250-72-113(199-131(225)92(28-12-2)180-128(222)88(162)41-48-119(210)211)151(245)191-101(43-47-117(163)208)138(232)182-95(35-20-23-53-160)136(230)193-106(143(237)184-93)60-81-65-174-89-32-17-15-29-85(81)89/h2,15-18,29-30,32-33,40,42,63,65-67,76-80,88,92-116,124-125,174-176,206-207H,11,13-14,19-28,31,34-39,41,43-62,64,68-75,159-162H2,1,3-10H3,(H2,163,208)(H2,164,220)(H,177,223)(H,178,224)(H,179,209)(H,180,222)(H,181,227)(H,182,232)(H,183,233)(H,184,237)(H,185,235)(H,186,242)(H,187,243)(H,188,244)(H,189,226)(H,190,241)(H,191,245)(H,192,229)(H,193,230)(H,194,228)(H,195,236)(H,196,246)(H,197,239)(H,198,221)(H,199,225)(H,200,231)(H,201,238)(H,202,247)(H,203,248)(H,204,234)(H,205,240)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H4,165,166,171)(H4,167,168,172)(H4,169,170,173)/t78-,79-,80+,88-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,124-,125-/m0/s1
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| InChIKey |
LZJKVSDOJZQQKC-JJJKSZDOSA-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