General Information of the Compound
| Compound ID |
CP0904263
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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)-1-carbamoyl-2-(1H-indol-3-yl)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 |
C168H251N47O40S8
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| Molecular Weight |
3825.681
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| Canonical SMILES |
CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[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](Cc1c[nH]c4ccccc14)C(N)=O)CSSC[C@H](NC(=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)NC3=O)C(=O)N2
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| InChI |
InChI=1S/C168H251N47O40S8/c1-86(2)66-118(152(241)200-117(138(176)227)69-91-74-183-101-34-14-10-30-96(91)101)201-144(233)107(40-20-25-59-171)190-141(230)105(38-18-23-57-169)189-142(231)106(39-19-24-58-170)194-160(249)126-81-259-261-83-128-164(253)211-127-82-260-258-80-125(208-139(228)100(174)68-90-45-47-95(218)48-46-90)159(248)198-113(49-52-131(175)219)148(237)192-108(41-21-26-60-172)145(234)203-120(70-92-75-184-102-35-15-11-31-97(92)102)154(243)199-116(56-65-257-9)150(239)204-122(72-94-77-186-104-37-17-13-33-99(94)104)157(246)215-137(89(7)217)166(255)213-130(163(252)206-123(73-135(225)226)156(245)207-124(79-216)158(247)197-114(51-54-134(223)224)149(238)193-110(43-28-62-181-167(177)178)143(232)191-109(147(236)209-128)42-22-27-61-173)85-263-262-84-129(212-165(254)136(88(5)6)214-151(240)115(55-64-256-8)188-132(220)78-187-140(229)112(196-161(127)250)50-53-133(221)222)162(251)195-111(44-29-63-182-168(179)180)146(235)202-119(67-87(3)4)153(242)205-121(155(244)210-126)71-93-76-185-103-36-16-12-32-98(93)103/h10-17,30-37,45-48,74-77,86-89,100,105-130,136-137,183-186,216-218H,18-29,38-44,49-73,78-85,169-174H2,1-9H3,(H2,175,219)(H2,176,227)(H,187,229)(H,188,220)(H,189,231)(H,190,230)(H,191,232)(H,192,237)(H,193,238)(H,194,249)(H,195,251)(H,196,250)(H,197,247)(H,198,248)(H,199,243)(H,200,241)(H,201,233)(H,202,235)(H,203,234)(H,204,239)(H,205,242)(H,206,252)(H,207,245)(H,208,228)(H,209,236)(H,210,244)(H,211,253)(H,212,254)(H,213,255)(H,214,240)(H,215,246)(H,221,222)(H,223,224)(H,225,226)(H4,177,178,181)(H4,179,180,182)/t89-,100+,105+,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+,136+,137+/m1/s1
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| InChIKey |
VRUSWBLOISBSSJ-ZJDFQAAZSA-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