General Information of the Compound
| Compound ID |
CP0864133
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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)-13,48,51-tris(2-carboxyethyl)-45-(carboxymethyl)-39-[(1R)-1-hydroxyethyl]-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 |
C171H254N46O42S7
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| Molecular Weight |
3850.662
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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](CCC(=O)O)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/C171H254N46O42S7/c1-87(2)67-119-159(248)216-139(90(7)8)167(256)214-131-85-265-266-86-132-165(254)208-125(75-138(228)229)158(247)200-117(53-57-137(226)227)152(241)199-116(52-56-136(224)225)151(240)195-112(44-29-64-183-170(179)180)145(234)193-111(43-23-28-63-176)149(238)211-130(84-264-262-82-128(212-157(246)123(72-94-77-186-104-36-16-12-32-99(94)104)207-154(243)120(68-88(3)4)203-148(237)113(197-164(131)253)45-30-65-184-171(181)182)162(251)196-108(40-20-25-60-173)144(233)191-107(39-19-24-59-172)143(232)192-109(41-21-26-61-174)146(235)204-121(69-89(5)6)155(244)209-126(169(258)259)74-96-79-188-106-38-18-14-34-101(96)106)166(255)213-129(163(252)198-114(51-55-135(222)223)142(231)189-80-134(221)190-119)83-263-261-81-127(210-141(230)102(177)70-92-46-48-97(219)49-47-92)161(250)201-115(50-54-133(178)220)150(239)194-110(42-22-27-62-175)147(236)205-122(71-93-76-185-103-35-15-11-31-98(93)103)156(245)202-118(58-66-260-10)153(242)206-124(160(249)217-140(91(9)218)168(257)215-132)73-95-78-187-105-37-17-13-33-100(95)105/h11-18,31-38,46-49,76-79,87-91,102,107-132,139-140,185-188,218-219H,19-30,39-45,50-75,80-86,172-177H2,1-10H3,(H2,178,220)(H,189,231)(H,190,221)(H,191,233)(H,192,232)(H,193,234)(H,194,239)(H,195,240)(H,196,251)(H,197,253)(H,198,252)(H,199,241)(H,200,247)(H,201,250)(H,202,245)(H,203,237)(H,204,235)(H,205,236)(H,206,242)(H,207,243)(H,208,254)(H,209,244)(H,210,230)(H,211,238)(H,212,246)(H,213,255)(H,214,256)(H,215,257)(H,216,248)(H,217,249)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,258,259)(H4,179,180,183)(H4,181,182,184)/t91-,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+,131+,132+,139+,140+/m1/s1
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| InChIKey |
JRIAYPJUOROKIE-QAVLKTICSA-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