General Information of the Compound
| Compound ID |
CP0637856
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,95S)-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(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-15,33,36,54-tetramethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,65,74,83,92,97-tricosaoxo-58,61,67,70,76,79,85,88-octaoxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,64,73,82,91,96-tricosaazapentadecahectane-1,95,115-tricarboxylic acid
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| Structure |
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| Formula |
C185H316N46O67
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| Molecular Weight |
4256.818
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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)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=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(=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)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/C185H316N46O67/c1-99(2)78-122(216-158(264)107(15)203-155(261)106(14)206-178(284)151(111(19)238)229-175(281)132(92-235)225-171(277)126(82-103(9)10)220-165(271)119(51-56-148(256)257)213-174(280)131(91-234)223-156(262)105(13)202-144(249)97-298-77-73-294-69-63-195-143(248)96-297-76-72-293-68-62-194-142(247)95-296-75-71-292-67-61-193-141(246)94-295-74-70-291-66-60-192-136(241)53-48-121(183(289)290)208-137(242)46-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-47-145(250)251)160(266)198-86-138(243)207-115(42-38-58-196-184(187)188)162(268)218-125(81-102(7)8)170(276)224-130(90-233)173(279)205-108(16)157(263)211-117(49-54-146(252)253)163(269)219-124(80-101(5)6)169(275)221-127(84-114-85-191-98-201-114)172(278)212-118(50-55-147(254)255)164(270)217-123(79-100(3)4)168(274)204-109(17)159(265)226-152(112(20)239)180(286)222-128(83-104(11)12)181(287)231-65-41-45-135(231)176(282)214-116(43-39-59-197-185(189)190)166(272)228-153(113(21)240)179(285)215-120(52-57-149(258)259)167(273)227-150(110(18)237)177(283)200-88-139(244)209-129(89-232)161(267)199-87-140(245)210-133(93-236)182(288)230-64-40-44-134(230)154(186)260/h85,98-113,115-135,150-153,232-240H,22-84,86-97H2,1-21H3,(H2,186,260)(H,191,201)(H,192,241)(H,193,246)(H,194,247)(H,195,248)(H,198,266)(H,199,267)(H,200,283)(H,202,249)(H,203,261)(H,204,274)(H,205,279)(H,206,284)(H,207,243)(H,208,242)(H,209,244)(H,210,245)(H,211,263)(H,212,278)(H,213,280)(H,214,282)(H,215,285)(H,216,264)(H,217,270)(H,218,268)(H,219,269)(H,220,271)(H,221,275)(H,222,286)(H,223,262)(H,224,276)(H,225,277)(H,226,265)(H,227,273)(H,228,272)(H,229,281)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,289,290)(H4,187,188,196)(H4,189,190,197)/t105-,106-,107-,108-,109-,110+,111+,112+,113+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,150-,151-,152-,153-/m0/s1
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| InChIKey |
FMHDZURAMCTRBZ-PJZWLQGCSA-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