General Information of the Compound
| Compound ID |
CP0636519
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-6-((1H-imidazol-5-yl)methyl)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S)-1-amino-19-((S)-2-((S)-1-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-ylamino)-4-carboxy-1-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl)-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-1-imino-7,10,13,16,19-pentaoxo-2,8,11,14,17-pentaazanonadecan-6-ylcarbamoyl)pyrrolidin-1-yl)-4-methyl-1-oxopentan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-12,48,57-tris(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-15,33,36,54-tetramethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-nonadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-nonadecaazanonahexacontane-1,69-dicarboxylic acid
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| Structure |
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| Formula |
C158H262N42O56
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| Molecular Weight |
3646.072
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCC(=O)O)[C@@H](C)O)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](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](CC(C)C)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)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=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
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| InChI |
InChI=1S/C158H262N42O56/c1-74(2)59-98(183-129(229)81(14)170-127(227)80(13)174-152(252)123(86(19)206)197-148(248)107(71-203)192-144(244)102(63-78(9)10)187-137(237)95(45-51-119(220)221)179-147(247)106(70-202)190-130(230)83(16)171-133(233)92(42-48-116(214)215)175-112(209)40-28-26-24-22-23-25-27-29-41-115(212)213)132(232)167-67-113(210)176-90(35-30-54-165-157(160)161)134(234)185-101(62-77(7)8)143(243)191-105(69-201)146(246)173-82(15)128(228)177-93(43-49-117(216)217)135(235)186-100(61-76(5)6)142(242)188-103(65-89-66-164-73-169-89)145(245)178-94(44-50-118(218)219)136(236)184-99(60-75(3)4)141(241)172-84(17)131(231)194-124(87(20)207)154(254)189-104(64-79(11)12)155(255)200-58-34-39-111(200)150(250)180-91(36-31-55-166-158(162)163)139(239)196-125(88(21)208)153(253)182-97(47-53-121(224)225)140(240)195-122(85(18)205)151(251)168-68-114(211)198-56-33-38-110(198)149(249)181-96(46-52-120(222)223)138(238)193-108(72-204)156(256)199-57-32-37-109(199)126(159)226/h66,73-88,90-111,122-125,201-208H,22-65,67-72H2,1-21H3,(H2,159,226)(H,164,169)(H,167,232)(H,168,251)(H,170,227)(H,171,233)(H,172,241)(H,173,246)(H,174,252)(H,175,209)(H,176,210)(H,177,228)(H,178,245)(H,179,247)(H,180,250)(H,181,249)(H,182,253)(H,183,229)(H,184,236)(H,185,234)(H,186,235)(H,187,237)(H,188,242)(H,189,254)(H,190,230)(H,191,243)(H,192,244)(H,193,238)(H,194,231)(H,195,240)(H,196,239)(H,197,248)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H4,160,161,165)(H4,162,163,166)/t80-,81-,82-,83-,84-,85+,86+,87+,88+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,122-,123-,124-,125-/m0/s1
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| InChIKey |
HNLLUACTCLYMSR-OBNYEPLPSA-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