General Information of the Compound
| Compound ID |
CP0910306
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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-(2-carboxyethyl)-45-(carboxymethyl)-39-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-30,36,68-tris(1H-indol-3-ylmethyl)-51-methyl-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-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 |
C166H248N46O39S8
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| Molecular Weight |
3768.629
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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(=O)O)CSSC[C@H](NC(=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)NC3=O)C(=O)N2
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| InChI |
InChI=1S/C166H248N46O39S8/c1-85(2)65-116-149(235)201-119(69-92-74-181-102-36-16-12-32-97(92)102)152(238)207-125(157(243)192-106(40-20-25-57-168)140(226)188-105(39-19-24-56-167)139(225)189-107(41-21-26-58-169)142(228)198-117(66-86(3)4)150(236)203-122(164(250)251)71-94-76-183-104-38-18-14-34-99(94)104)80-255-257-82-127-161(247)208-126-81-256-254-79-124(205-137(223)100(172)67-90-46-48-95(215)49-47-90)156(242)195-113(50-52-130(173)216)146(232)191-108(42-22-27-59-170)143(229)199-118(68-91-73-180-101-35-15-11-31-96(91)101)151(237)196-115(55-64-253-10)147(233)200-120(70-93-75-182-103-37-17-13-33-98(93)103)154(240)212-135(89(8)214)163(249)210-129(160(246)202-121(72-133(220)221)153(239)204-123(78-213)155(241)185-88(7)136(222)187-110(44-29-61-178-165(174)175)141(227)190-109(145(231)206-127)43-23-28-60-171)84-259-258-83-128(159(245)193-111(144(230)197-116)45-30-62-179-166(176)177)209-162(248)134(87(5)6)211-148(234)114(54-63-252-9)186-131(217)77-184-138(224)112(194-158(126)244)51-53-132(218)219/h11-18,31-38,46-49,73-76,85-89,100,105-129,134-135,180-183,213-215H,19-30,39-45,50-72,77-84,167-172H2,1-10H3,(H2,173,216)(H,184,224)(H,185,241)(H,186,217)(H,187,222)(H,188,226)(H,189,225)(H,190,227)(H,191,232)(H,192,243)(H,193,245)(H,194,244)(H,195,242)(H,196,237)(H,197,230)(H,198,228)(H,199,229)(H,200,233)(H,201,235)(H,202,246)(H,203,236)(H,204,239)(H,205,223)(H,206,231)(H,207,238)(H,208,247)(H,209,248)(H,210,249)(H,211,234)(H,212,240)(H,218,219)(H,220,221)(H,250,251)(H4,174,175,178)(H4,176,177,179)/t88-,89+,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-,134-,135-/m0/s1
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| InChIKey |
CSDMTSUKWZSLFJ-HBUOFYPBSA-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