General Information of the Compound
| Compound ID |
CP0858280
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90S,93S,96S)-15-((1H-imidazol-5-yl)methyl)-3-amino-96-((S)-1-amino-1-oxopropan-2-ylcarbamoyl)-78-(2-amino-2-oxoethyl)-54,66-bis(3-amino-3-oxopropyl)-45-(4-aminobutyl)-12-benzyl-27,36,51,57,63,93-hexakis(2-carboxyethyl)-24,81-bis(3-guanidinopropyl)-9-((R)-1-hydroxyethyl)-6,18,21,33,75,84,87,90-octaisobutyl-42,48,60,69,72-pentamethyl-30,39-bis(2-(methylthio)ethyl)-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94-hentriacontaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95-hentriacontaazanonanonacontane-1,99-dioic acid
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| Structure |
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| Formula |
C166H274N46O53S2
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| Molecular Weight |
3826.421
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(N)=O
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| InChI |
InChI=1S/C166H274N46O53S2/c1-77(2)63-109(156(257)210-119(74-122(171)216)162(263)191-97(37-32-60-179-166(175)176)145(246)203-113(67-81(9)10)157(258)207-114(68-82(11)12)158(259)206-112(66-80(7)8)155(256)197-105(45-54-128(227)228)149(250)194-100(40-49-123(217)218)140(241)181-85(17)132(172)233)201-137(238)87(19)182-133(234)86(18)183-141(242)98(38-47-120(169)214)192-147(248)102(42-51-125(221)222)188-136(237)90(22)185-142(243)101(41-50-124(219)220)195-146(247)99(39-48-121(170)215)193-148(249)103(43-52-126(223)224)189-135(236)89(21)184-139(240)95(35-29-30-58-167)187-134(235)88(20)186-143(244)107(56-61-266-24)199-151(252)106(46-55-129(229)230)198-154(255)110(64-78(3)4)204-152(253)108(57-62-267-25)200-150(251)104(44-53-127(225)226)196-144(245)96(36-31-59-178-165(173)174)190-153(254)111(65-79(5)6)205-159(260)115(69-83(13)14)208-161(262)118(72-93-75-177-76-180-93)209-160(261)117(71-92-33-27-26-28-34-92)211-164(265)131(91(23)213)212-163(264)116(70-84(15)16)202-138(239)94(168)73-130(231)232/h26-28,33-34,75-91,94-119,131,213H,29-32,35-74,167-168H2,1-25H3,(H2,169,214)(H2,170,215)(H2,171,216)(H2,172,233)(H,177,180)(H,181,241)(H,182,234)(H,183,242)(H,184,240)(H,185,243)(H,186,244)(H,187,235)(H,188,237)(H,189,236)(H,190,254)(H,191,263)(H,192,248)(H,193,249)(H,194,250)(H,195,247)(H,196,245)(H,197,256)(H,198,255)(H,199,252)(H,200,251)(H,201,238)(H,202,239)(H,203,246)(H,204,253)(H,205,260)(H,206,259)(H,207,258)(H,208,262)(H,209,261)(H,210,257)(H,211,265)(H,212,264)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H4,173,174,178)(H4,175,176,179)/t85-,86-,87-,88-,89-,90-,91+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,131-/m0/s1
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| InChIKey |
PNGVJHODDQMQKT-GVKLFNHCSA-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