General Information of the Compound
| Compound ID |
CP0638244
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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-((6S,9S,12S,15S,21S,27S,30S)-1,31-diamino-12-(2-carboxyethyl)-30-(4-hydroxybenzyl)-9,15,27-tris((R)-1-hydroxyethyl)-21-(hydroxymethyl)-1-imino-7,10,13,16,19,22,25,28,31-nonaoxo-2,8,11,14,17,20,23,26,29-nonaazahentriacontan-6-ylcarbamoyl)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 |
C172H280N44O57
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| Molecular Weight |
3876.383
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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)N[C@@H](CCCNC(=N)N)C(=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)NCC(=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/C172H280N44O57/c1-85(2)67-112(205-164(266)136(90(11)12)211-144(246)92(14)189-165(267)139(95(17)223)215-161(263)122(83-220)209-155(257)113(68-86(3)4)192-129(233)77-184-147(249)120(81-218)207-143(245)91(13)188-127(231)60-54-110(170(272)273)191-126(230)42-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-43-132(236)237)145(247)183-76-128(232)190-103(39-36-64-181-171(176)177)148(250)201-116(71-89(9)10)158(260)208-121(82-219)160(262)197-105(52-58-124(173)228)149(251)194-107(55-61-133(238)239)150(252)203-115(70-88(7)8)157(259)204-117(74-100-75-180-84-187-100)159(261)196-108(56-62-134(240)241)151(253)202-114(69-87(5)6)156(258)195-106(53-59-125(174)229)153(255)214-141(97(19)225)168(270)206-118(73-99-46-50-102(227)51-47-99)169(271)216-66-38-41-123(216)162(264)198-104(40-37-65-182-172(178)179)152(254)213-140(96(18)224)167(269)199-109(57-63-135(242)243)154(256)212-137(93(15)221)163(265)186-78-130(234)193-119(80-217)146(248)185-79-131(235)210-138(94(16)222)166(268)200-111(142(175)244)72-98-44-48-101(226)49-45-98/h44-51,75,84-97,103-123,136-141,217-227H,20-43,52-74,76-83H2,1-19H3,(H2,173,228)(H2,174,229)(H2,175,244)(H,180,187)(H,183,247)(H,184,249)(H,185,248)(H,186,265)(H,188,231)(H,189,267)(H,190,232)(H,191,230)(H,192,233)(H,193,234)(H,194,251)(H,195,258)(H,196,261)(H,197,262)(H,198,264)(H,199,269)(H,200,268)(H,201,250)(H,202,253)(H,203,252)(H,204,259)(H,205,266)(H,206,270)(H,207,245)(H,208,260)(H,209,257)(H,210,235)(H,211,246)(H,212,256)(H,213,254)(H,214,255)(H,215,263)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,272,273)(H4,176,177,181)(H4,178,179,182)/t91-,92-,93+,94+,95+,96+,97+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,136-,137-,138-,139-,140-,141-/m0/s1
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| InChIKey |
DWKGWDUOHUUPTN-LUPQDLFCSA-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