General Information of the Compound
| Compound ID |
CP0638469
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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)-4-methyl-1-oxopentan-2-ylcarbamoyl)-12,48-bis(3-amino-3-oxopropyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-15,33,36,54-tetramethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,61-nonadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,60-nonadecaazaheptaheptacontane-1,59,77-tricarboxylic acid
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| Structure |
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| Formula |
C159H270N44O53
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| Molecular Weight |
3646.164
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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(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=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(N)=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)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
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| InChI |
InChI=1S/C159H270N44O53/c1-77(2)60-100(188-132(230)85(15)175-129(227)84(14)178-152(250)125(89(19)210)201-149(247)110(74-207)197-145(243)104(64-81(9)10)192-138(236)96(47-52-115(161)214)185-148(246)109(73-206)195-130(228)83(13)174-117(216)53-48-99(157(255)256)180-116(215)44-34-32-30-28-26-24-22-23-25-27-29-31-33-35-45-121(220)221)134(232)170-68-118(217)179-93(40-36-56-168-158(163)164)136(234)190-103(63-80(7)8)144(242)196-108(72-205)147(245)177-86(16)131(229)183-95(46-51-114(160)213)137(235)191-102(62-79(5)6)143(241)193-105(66-92-67-167-76-173-92)146(244)184-97(49-54-122(222)223)139(237)189-101(61-78(3)4)142(240)176-87(17)133(231)198-126(90(20)211)154(252)194-106(65-82(11)12)155(253)203-59-39-43-113(203)150(248)186-94(41-37-57-169-159(165)166)140(238)200-127(91(21)212)153(251)187-98(50-55-123(224)225)141(239)199-124(88(18)209)151(249)172-70-119(218)181-107(71-204)135(233)171-69-120(219)182-111(75-208)156(254)202-58-38-42-112(202)128(162)226/h67,76-91,93-113,124-127,204-212H,22-66,68-75H2,1-21H3,(H2,160,213)(H2,161,214)(H2,162,226)(H,167,173)(H,170,232)(H,171,233)(H,172,249)(H,174,216)(H,175,227)(H,176,240)(H,177,245)(H,178,250)(H,179,217)(H,180,215)(H,181,218)(H,182,219)(H,183,229)(H,184,244)(H,185,246)(H,186,248)(H,187,251)(H,188,230)(H,189,237)(H,190,234)(H,191,235)(H,192,236)(H,193,241)(H,194,252)(H,195,228)(H,196,242)(H,197,243)(H,198,231)(H,199,239)(H,200,238)(H,201,247)(H,220,221)(H,222,223)(H,224,225)(H,255,256)(H4,163,164,168)(H4,165,166,169)/t83-,84-,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-,111-,112-,113-,124-,125-,126-,127-/m0/s1
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| InChIKey |
YKIDBZOEARMASG-WFYQZXEFSA-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