General Information of the Compound
| Compound ID |
CP0858988
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| Compound Name |
(2S,3S)-2-[(2S,3S)-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)-13,51-bis(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-65-yl]formamido}hexanamido]hexanamido]-3-methylpentanamido]-3-methylpentanoic acid
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| Structure |
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| Formula |
C157H239N43O40S8
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| Molecular Weight |
3625.436
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H](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)[C@@H](C)CC)C(=O)O
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| InChI |
InChI=1S/C157H239N43O40S8/c1-12-81(7)125(153(237)199-126(155(239)240)82(8)13-2)198-138(222)99(39-23-27-57-161)177-130(214)96(36-20-24-54-158)179-147(231)114-74-244-246-76-116-151(235)194-115-75-245-243-73-113(191-128(212)92(162)63-84-42-44-88(203)45-43-84)146(230)183-103(46-49-119(163)204)135(219)176-97(37-21-25-55-159)132(216)186-108(64-85-68-170-93-33-17-14-30-89(85)93)141(225)184-106(53-61-242-11)137(221)187-110(66-87-70-172-95-35-19-16-32-91(87)95)144(228)200-127(83(9)202)154(238)196-118(150(234)189-111(67-123(210)211)143(227)190-112(72-201)145(229)182-104(48-51-122(208)209)136(220)178-100(40-28-58-168-156(164)165)131(215)175-98(134(218)192-116)38-22-26-56-160)78-248-247-77-117(195-152(236)124(80(5)6)197-139(223)105(52-60-241-10)174-120(205)71-173-129(213)102(181-148(115)232)47-50-121(206)207)149(233)180-101(41-29-59-169-157(166)167)133(217)185-107(62-79(3)4)140(224)188-109(142(226)193-114)65-86-69-171-94-34-18-15-31-90(86)94/h14-19,30-35,42-45,68-70,79-83,92,96-118,124-127,170-172,201-203H,12-13,20-29,36-41,46-67,71-78,158-162H2,1-11H3,(H2,163,204)(H,173,213)(H,174,205)(H,175,215)(H,176,219)(H,177,214)(H,178,220)(H,179,231)(H,180,233)(H,181,232)(H,182,229)(H,183,230)(H,184,225)(H,185,217)(H,186,216)(H,187,221)(H,188,224)(H,189,234)(H,190,227)(H,191,212)(H,192,218)(H,193,226)(H,194,235)(H,195,236)(H,196,238)(H,197,223)(H,198,222)(H,199,237)(H,200,228)(H,206,207)(H,208,209)(H,210,211)(H,239,240)(H4,164,165,168)(H4,166,167,169)/t81-,82-,83+,92-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,124-,125-,126-,127-/m0/s1
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| InChIKey |
NEDZTWJEMKGVJE-LEWRVJLESA-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