General Information of the Compound
| Compound ID |
CP0857642
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| Compound Name |
3-[(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,51S,54S,57S,60R,65R,68S,71S,74S)-65-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-21-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-27,57-bis(4-aminobutyl)-54,74-bis(3-carbamimidamidopropyl)-24-(2-carbamoylethyl)-51-(2-carboxyethyl)-45-(carboxymethyl)-39-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-30,36,68-tris(1H-indol-3-ylmethyl)-71-(2-methylpropyl)-7,33-bis[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-13-yl]propanoic acid
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| Structure |
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| Formula |
C169H253N47O40S8
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| Molecular Weight |
3839.708
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| Canonical SMILES |
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)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](CCC(=O)O)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](CCSC)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
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| InChI |
InChI=1S/C169H253N47O40S8/c1-87(2)67-118(153(242)203-120(140(229)181-8)70-92-75-184-102-35-15-11-31-97(92)102)201-145(234)108(41-21-26-60-172)191-142(231)106(39-19-24-58-170)190-143(232)107(40-20-25-59-171)195-161(250)127-82-260-262-84-129-165(254)212-128-83-261-259-81-126(209-139(228)101(175)69-91-46-48-96(219)49-47-91)160(249)199-114(50-53-132(176)220)149(238)193-109(42-22-27-61-173)146(235)204-121(71-93-76-185-103-36-16-12-32-98(93)103)155(244)200-117(57-66-258-10)151(240)205-123(73-95-78-187-105-38-18-14-34-100(95)105)158(247)216-138(90(7)218)167(256)214-131(164(253)207-124(74-136(226)227)157(246)208-125(80-217)159(248)198-115(52-55-135(224)225)150(239)194-111(44-29-63-182-168(177)178)144(233)192-110(148(237)210-129)43-23-28-62-174)86-264-263-85-130(213-166(255)137(89(5)6)215-152(241)116(56-65-257-9)189-133(221)79-188-141(230)113(197-162(128)251)51-54-134(222)223)163(252)196-112(45-30-64-183-169(179)180)147(236)202-119(68-88(3)4)154(243)206-122(156(245)211-127)72-94-77-186-104-37-17-13-33-99(94)104/h11-18,31-38,46-49,75-78,87-90,101,106-131,137-138,184-187,217-219H,19-30,39-45,50-74,79-86,170-175H2,1-10H3,(H2,176,220)(H,181,229)(H,188,230)(H,189,221)(H,190,232)(H,191,231)(H,192,233)(H,193,238)(H,194,239)(H,195,250)(H,196,252)(H,197,251)(H,198,248)(H,199,249)(H,200,244)(H,201,234)(H,202,236)(H,203,242)(H,204,235)(H,205,240)(H,206,243)(H,207,253)(H,208,246)(H,209,228)(H,210,237)(H,211,245)(H,212,254)(H,213,255)(H,214,256)(H,215,241)(H,216,247)(H,222,223)(H,224,225)(H,226,227)(H4,177,178,182)(H4,179,180,183)/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 |
AOBDEBYCGNQCGK-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