General Information of the Compound
| Compound ID |
CP0636843
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,51S,54S,59S)-6-((1H-imidazol-5-yl)methyl)-3-((S)-1-((S)-5-amino-1-((2S,3R)-1-((S)-1-((S)-2-((S)-2-((2S,5S,8S,11S,17S,20S,23S,24R)-1-amino-8-(3-amino-3-oxopropyl)-20-(2-carboxyethyl)-24-hydroxy-2-(4-hydroxybenzyl)-5,17-bis((R)-1-hydroxyethyl)-11-(hydroxymethyl)-1,4,7,10,13,16,19,22-octaoxo-3,6,9,12,15,18,21-heptaazapentacosan-23-ylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-1,5-dioxopentan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-15-(3-amino-3-oxopropyl)-12-(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-33-isopropyl-36,54-dimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,61-nonadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,60-nonadecaazanonaheptacontane-1,59,79-tricarboxylic acid
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| Structure |
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| Formula |
C174H280N42O58
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| Molecular Weight |
3888.39
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
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| InChI |
InChI=1S/C174H280N42O58/c1-86(2)69-113(204-166(266)138(91(11)12)209-146(246)93(14)188-167(267)140(95(16)222)213-163(263)123(84-220)208-156(256)114(70-87(3)4)191-132(234)79-184-148(248)120(81-217)206-145(245)92(13)187-130(232)62-55-111(173(273)274)190-129(231)42-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-43-134(236)237)147(247)183-78-131(233)189-104(39-36-66-182-174(179)180)149(249)200-117(73-90(9)10)159(259)207-122(83-219)162(262)196-105(52-59-126(175)228)150(250)193-108(56-63-135(238)239)151(251)202-116(72-89(7)8)158(258)203-118(76-101-77-181-85-186-101)160(260)195-109(57-64-136(240)241)152(252)201-115(71-88(5)6)157(257)194-106(53-60-127(176)229)153(253)212-142(97(18)224)170(270)205-119(75-100-46-50-103(227)51-47-100)171(271)216-68-38-41-125(216)172(272)215-67-37-40-124(215)164(264)214-143(98(19)225)168(268)198-110(58-65-137(242)243)155(255)210-139(94(15)221)165(265)185-80-133(235)192-121(82-218)161(261)197-107(54-61-128(177)230)154(254)211-141(96(17)223)169(269)199-112(144(178)244)74-99-44-48-102(226)49-45-99/h44-51,77,85-98,104-125,138-143,217-227H,20-43,52-76,78-84H2,1-19H3,(H2,175,228)(H2,176,229)(H2,177,230)(H2,178,244)(H,181,186)(H,183,247)(H,184,248)(H,185,265)(H,187,232)(H,188,267)(H,189,233)(H,190,231)(H,191,234)(H,192,235)(H,193,250)(H,194,257)(H,195,260)(H,196,262)(H,197,261)(H,198,268)(H,199,269)(H,200,249)(H,201,252)(H,202,251)(H,203,258)(H,204,266)(H,205,270)(H,206,245)(H,207,259)(H,208,256)(H,209,246)(H,210,255)(H,211,254)(H,212,253)(H,213,263)(H,214,264)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,273,274)(H4,179,180,182)/t92-,93-,94+,95+,96+,97+,98+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,138-,139-,140-,141-,142-,143-/m0/s1
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| InChIKey |
WCVADMMTKPDIQR-JBVQSGAQSA-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