General Information of the Compound
| Compound ID |
CP0904267
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| Compound Name |
(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-{[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,51S,54S,57S,60R,65R,68S,71S,74S)-21-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-27,57-bis(4-aminobutyl)-54,74-bis(3-carbamimidamidopropyl)-24-(2-carbamoylethyl)-13-(2-carboxyethyl)-45-(carboxymethyl)-39-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-30,36,68-tris(1H-indol-3-ylmethyl)-51-methyl-7,71-bis(2-methylpropyl)-33-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,81-tricosaoxo-4-(propan-2-yl)-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-tricosaazatricyclo[40.34.4.2^{16,60}]dooctacontan-65-yl]formamido}hexanamido]hexanamido]-3-methylpentanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanoic acid
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| Structure |
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| Formula |
C167H249N45O39S7
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| Molecular Weight |
3735.574
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
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| InChI |
InChI=1S/C167H249N45O39S7/c1-14-88(10)135(163(248)201-117(65-86(6)7)149(234)202-122(165(250)251)70-95-75-183-105-40-22-18-36-100(95)105)211-147(232)109(44-26-30-59-171)190-140(225)106(41-23-27-56-168)191-157(242)125-79-254-256-81-127-161(246)207-126-80-255-253-78-124(204-138(223)101(172)66-91-47-49-96(215)50-48-91)156(241)194-113(51-53-130(173)216)145(230)189-107(42-24-28-57-169)142(227)197-118(67-92-72-180-102-37-19-15-33-97(92)102)150(235)195-114(55-62-252-13)146(231)198-120(69-94-74-182-104-39-21-17-35-99(94)104)154(239)212-136(90(12)214)164(249)209-129(160(245)200-121(71-133(220)221)152(237)203-123(77-213)155(240)185-89(11)137(222)187-110(45-31-60-178-166(174)175)141(226)188-108(144(229)205-127)43-25-29-58-170)83-258-257-82-128(208-162(247)134(87(8)9)210-153(238)115(63-84(2)3)186-131(217)76-184-139(224)112(193-158(126)243)52-54-132(218)219)159(244)192-111(46-32-61-179-167(176)177)143(228)196-116(64-85(4)5)148(233)199-119(151(236)206-125)68-93-73-181-103-38-20-16-34-98(93)103/h15-22,33-40,47-50,72-75,84-90,101,106-129,134-136,180-183,213-215H,14,23-32,41-46,51-71,76-83,168-172H2,1-13H3,(H2,173,216)(H,184,224)(H,185,240)(H,186,217)(H,187,222)(H,188,226)(H,189,230)(H,190,225)(H,191,242)(H,192,244)(H,193,243)(H,194,241)(H,195,235)(H,196,228)(H,197,227)(H,198,231)(H,199,233)(H,200,245)(H,201,248)(H,202,234)(H,203,237)(H,204,223)(H,205,229)(H,206,236)(H,207,246)(H,208,247)(H,209,249)(H,210,238)(H,211,232)(H,212,239)(H,218,219)(H,220,221)(H,250,251)(H4,174,175,178)(H4,176,177,179)/t88-,89-,90+,101-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,134-,135-,136-/m0/s1
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| InChIKey |
HSERMTLHCIXUAC-GDEJYUCTSA-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: PT04059, Sodium channel protein type 2 subunit alpha
Protein ID: PT01000, Sodium channel protein type 9 subunit alpha