General Information of the Compound
| Compound ID |
CP0636024
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,59S)-6-((1H-imidazol-5-yl)methyl)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,27S)-1-amino-28-((S)-2-carbamoylpyrrolidin-1-yl)-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-21,27-bis(hydroxymethyl)-1-imino-7,10,13,16,19,22,25,28-octaoxo-2,8,11,14,17,20,23,26-octaazaoctacosan-6-ylcarbamoyl)pyrrolidin-1-yl)-4-methyl-1-oxopentan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-1-oxopropan-2-ylamino)-3-methyl-1-oxobutan-2-ylcarbamoyl)-12,48-bis(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21-diisobutyl-30,33,45-triisopropyl-15,36,54-trimethyl-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 |
C160H270N42O55
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| Molecular Weight |
3662.159
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)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](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)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](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
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| InChI |
InChI=1S/C160H270N42O55/c1-77(2)63-100(141(239)188-102(66-92-67-166-76-172-92)143(241)182-96(51-56-118(221)222)138(236)194-122(81(9)10)150(248)175-87(18)133(231)197-127(90(21)210)155(253)189-103(65-79(5)6)156(254)202-62-42-46-110(202)147(245)184-94(44-40-60-168-160(164)165)137(235)199-128(91(22)211)154(252)185-98(53-58-120(225)226)140(238)198-125(88(19)208)149(247)171-70-114(215)179-104(71-203)134(232)169-68-115(216)180-108(75-207)157(255)201-61-41-45-109(201)129(161)227)187-136(234)95(50-55-117(219)220)181-131(229)85(16)174-144(242)105(72-204)191-142(240)101(64-78(3)4)186-135(233)93(43-39-59-167-159(162)163)177-113(214)69-170-148(246)121(80(7)8)196-152(250)124(83(13)14)193-132(230)86(17)176-153(251)126(89(20)209)200-146(244)107(74-206)192-151(249)123(82(11)12)195-139(237)97(52-57-119(223)224)183-145(243)106(73-205)190-130(228)84(15)173-112(213)54-49-99(158(256)257)178-111(212)47-37-35-33-31-29-27-25-23-24-26-28-30-32-34-36-38-48-116(217)218/h67,76-91,93-110,121-128,203-211H,23-66,68-75H2,1-22H3,(H2,161,227)(H,166,172)(H,169,232)(H,170,246)(H,171,247)(H,173,213)(H,174,242)(H,175,248)(H,176,251)(H,177,214)(H,178,212)(H,179,215)(H,180,216)(H,181,229)(H,182,241)(H,183,243)(H,184,245)(H,185,252)(H,186,233)(H,187,234)(H,188,239)(H,189,253)(H,190,228)(H,191,240)(H,192,249)(H,193,230)(H,194,236)(H,195,237)(H,196,250)(H,197,231)(H,198,238)(H,199,235)(H,200,244)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,256,257)(H4,162,163,167)(H4,164,165,168)/t84-,85-,86-,87-,88+,89+,90+,91+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,121-,122-,123-,124-,125-,126-,127-,128-/m0/s1
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| InChIKey |
XJEGPJUWBLDJHY-NHVCWHQQSA-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