General Information of the Compound
| Compound ID |
CP0911988
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| Compound Name |
(3S,6S,9S,12S,15S,18S,22S,25S,28S,31S,34S,40S,43S,47S,51S,54S,57S,60S,63S,66S,69S,72S,75S,81S)-25-((1H-indol-3-yl)methyl)-81-((S)-2-acetamido-4-methylpentanamido)-3-((S)-1-amino-1,5-dioxohenicosan-4-ylcarbamoyl)-54-(3-amino-3-oxopropyl)-9,12,66-tris(4-aminobutyl)-51-sec-butyl-6,40,69,75-tetrakis(2-carboxyethyl)-15,60,72-tris(3-guanidinopropyl)-28-((R)-1-hydroxyethyl)-22,31-bis(hydroxymethyl)-63-isopropyl-18,43,47,57-tetramethyl-34-(2-(methylthio)ethyl)-5,8,11,14,17,21,24,27,30,33,36,39,42,46,50,53,56,59,62,65,68,71,74,77,80-pentacosaoxo-4,7,10,13,16,20,23,26,29,32,35,38,41,45,49,52,55,58,61,64,67,70,73,76,79-pentacosaazatrioctacontane-1,83-dicarboxylic acid
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| Formula |
C156H265N43O46S
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| Molecular Weight |
3511.158
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| Canonical SMILES |
CCCCCCCCCCCCCCCCC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O
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| InChI |
InChI=1S/C156H265N43O46S/c1-15-17-18-19-20-21-22-23-24-25-26-27-28-29-49-115(204)96(50-58-116(160)205)181-142(234)107(55-63-123(215)216)192-144(236)109(57-65-125(219)220)190-138(230)98(44-33-36-68-158)185-137(229)97(43-32-35-67-157)186-139(231)101(47-39-71-169-155(164)165)182-130(222)89(10)78-173-135(227)113(82-200)195-149(241)112(75-93-79-171-95-42-31-30-41-94(93)95)194-153(245)128(91(12)202)199-150(242)114(83-201)196-145(237)110(66-73-246-14)180-119(208)81-175-133(225)103(52-60-120(209)210)183-131(223)88(9)77-172-129(221)87(8)76-174-151(243)127(86(7)16-2)198-147(239)106(51-59-117(161)206)184-132(224)90(11)177-136(228)100(46-38-70-168-154(162)163)193-152(244)126(85(5)6)197-146(238)99(45-34-37-69-159)187-143(235)108(56-64-124(217)218)191-140(232)102(48-40-72-170-156(166)167)188-141(233)105(54-62-122(213)214)179-118(207)80-176-134(226)104(53-61-121(211)212)189-148(240)111(74-84(3)4)178-92(13)203/h30-31,41-42,79,84-91,96-114,126-128,171,200-202H,15-29,32-40,43-78,80-83,157-159H2,1-14H3,(H2,160,205)(H2,161,206)(H,172,221)(H,173,227)(H,174,243)(H,175,225)(H,176,226)(H,177,228)(H,178,203)(H,179,207)(H,180,208)(H,181,234)(H,182,222)(H,183,223)(H,184,224)(H,185,229)(H,186,231)(H,187,235)(H,188,233)(H,189,240)(H,190,230)(H,191,232)(H,192,236)(H,193,244)(H,194,245)(H,195,241)(H,196,237)(H,197,238)(H,198,239)(H,199,242)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H4,162,163,168)(H4,164,165,169)(H4,166,167,170)/t86-,87-,88-,89-,90-,91+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,126-,127-,128-/m0/s1
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| InChIKey |
DQJGSYYODPDXOU-FSRXPCKUSA-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