General Information of the Compound
| Compound ID |
CP0857641
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| Compound Name |
(2S)-2-[(2S)-2-[(2S)-6-amino-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)-13,51-bis(2-carboxyethyl)-45-(carboxymethyl)-39-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-30,36,68-tris(1H-indol-3-ylmethyl)-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]hexanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanoic acid
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| Structure |
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| Formula |
C169H252N46O41S7
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| Molecular Weight |
3808.625
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| Canonical SMILES |
CSCC[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](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=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](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
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| InChI |
InChI=1S/C169H252N46O41S7/c1-86(2)65-117-156(244)214-137(89(7)8)165(253)212-130-84-262-263-85-131-163(251)205-123(73-136(225)226)155(243)207-125(79-216)158(246)197-115(52-55-135(223)224)149(237)193-111(44-29-62-181-168(177)178)143(231)191-110(43-23-28-61-174)147(235)209-129(83-261-259-81-127(210-154(242)121(70-93-75-184-103-36-16-12-32-98(93)103)204-151(239)118(66-87(3)4)200-146(234)112(195-162(130)250)45-30-63-182-169(179)180)160(248)194-107(40-20-25-58-171)142(230)189-106(39-19-24-57-170)141(229)190-108(41-21-26-59-172)144(232)201-119(67-88(5)6)152(240)206-124(167(255)256)72-95-77-186-105-38-18-14-34-100(95)105)164(252)211-128(161(249)196-113(51-54-134(221)222)140(228)187-78-133(220)188-117)82-260-258-80-126(208-139(227)101(175)68-91-46-48-96(218)49-47-91)159(247)198-114(50-53-132(176)219)148(236)192-109(42-22-27-60-173)145(233)202-120(69-92-74-183-102-35-15-11-31-97(92)102)153(241)199-116(56-64-257-10)150(238)203-122(157(245)215-138(90(9)217)166(254)213-131)71-94-76-185-104-37-17-13-33-99(94)104/h11-18,31-38,46-49,74-77,86-90,101,106-131,137-138,183-186,216-218H,19-30,39-45,50-73,78-85,170-175H2,1-10H3,(H2,176,219)(H,187,228)(H,188,220)(H,189,230)(H,190,229)(H,191,231)(H,192,236)(H,193,237)(H,194,248)(H,195,250)(H,196,249)(H,197,246)(H,198,247)(H,199,241)(H,200,234)(H,201,232)(H,202,233)(H,203,238)(H,204,239)(H,205,251)(H,206,240)(H,207,243)(H,208,227)(H,209,235)(H,210,242)(H,211,252)(H,212,253)(H,213,254)(H,214,244)(H,215,245)(H,221,222)(H,223,224)(H,225,226)(H,255,256)(H4,177,178,181)(H4,179,180,182)/t90-,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+,130+,131+,137+,138+/m1/s1
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| InChIKey |
WWSJIAVNPYUEBY-OGKXREFASA-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