General Information of the Compound
| Compound ID |
CP0921338
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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-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]-2,4-dimethylpentanamido]-3-(1H-indol-3-yl)propanoic acid
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| Structure |
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| Formula |
C168H252N46O39S7
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| Molecular Weight |
3764.616
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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@@](C)(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](C)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/C168H252N46O39S7/c1-86(2)65-117-152(239)212-135(89(7)8)162(249)209-129-84-259-260-85-130-159(246)203-122(72-134(222)223)151(238)204-124(79-215)154(241)187-90(9)137(224)189-111(46-31-62-180-166(176)177)142(229)191-110(44-24-29-60-172)145(232)206-128(83-258-256-81-126(207-150(237)120(69-94-75-183-104-38-18-14-34-99(94)104)202-148(235)118(66-87(3)4)199-144(231)112(194-158(129)245)47-32-63-181-167(178)179)156(243)193-108(42-22-27-58-170)140(227)190-107(41-21-26-57-169)141(228)195-113(45-25-30-61-173)161(248)214-168(11,73-88(5)6)165(253)211-123(164(251)252)71-96-77-185-106-40-20-16-36-101(96)106)160(247)208-127(157(244)196-114(53-55-133(220)221)139(226)186-78-132(219)188-117)82-257-255-80-125(205-138(225)102(174)67-92-48-50-97(217)51-49-92)155(242)197-115(52-54-131(175)218)146(233)192-109(43-23-28-59-171)143(230)200-119(68-93-74-182-103-37-17-13-33-98(93)103)149(236)198-116(56-64-254-12)147(234)201-121(153(240)213-136(91(10)216)163(250)210-130)70-95-76-184-105-39-19-15-35-100(95)105/h13-20,33-40,48-51,74-77,86-91,102,107-130,135-136,182-185,215-217H,21-32,41-47,52-73,78-85,169-174H2,1-12H3,(H2,175,218)(H,186,226)(H,187,241)(H,188,219)(H,189,224)(H,190,227)(H,191,229)(H,192,233)(H,193,243)(H,194,245)(H,195,228)(H,196,244)(H,197,242)(H,198,236)(H,199,231)(H,200,230)(H,201,234)(H,202,235)(H,203,246)(H,204,238)(H,205,225)(H,206,232)(H,207,237)(H,208,247)(H,209,249)(H,210,250)(H,211,253)(H,212,239)(H,213,240)(H,214,248)(H,220,221)(H,222,223)(H,251,252)(H4,176,177,180)(H4,178,179,181)/t90-,91+,102-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,135-,136-,168-/m0/s1
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| InChIKey |
NOZCSAQVJZMEEQ-XOQHTCFYSA-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