General Information of the Compound
| Compound ID |
CP0638546
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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-((S)-2-((2S,5S,11S,17S,20S,23S,24R)-1-amino-20-(2-carboxyethyl)-24-hydroxy-2-(4-hydroxybenzyl)-5,17-bis((R)-1-hydroxyethyl)-11-(hydroxymethyl)-1,4,7,10,13,16,19,22-octaoxo-3,6,9,12,15,18,21-heptaazapentacosan-23-ylcarbamoyl)pyrrolidine-1-carbonyl)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)-24-(4-aminobutyl)-12-(2-carboxyethyl)-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 |
C171H275N39O57
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| Molecular Weight |
3789.297
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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](CCCCN)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)N1CCC[C@H]1C(=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/C171H275N39O57/c1-86(2)68-112(198-164(259)137(91(11)12)204-145(240)93(14)183-165(260)140(96(17)217)207-161(256)122(84-214)202-155(250)113(69-87(3)4)186-130(227)78-178-148(243)120(82-212)200-144(239)92(13)182-128(225)61-55-110(171(266)267)185-127(224)43-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-44-133(230)231)146(241)177-77-129(226)184-104(40-36-37-65-172)149(244)194-116(72-90(9)10)158(253)201-121(83-213)160(255)191-105(53-59-125(173)222)150(245)188-107(56-62-134(232)233)151(246)196-115(71-89(7)8)157(252)197-117(75-101-76-176-85-181-101)159(254)190-108(57-63-135(234)235)152(247)195-114(70-88(5)6)156(251)189-106(54-60-126(174)223)153(248)206-141(97(18)218)168(263)199-118(74-100-47-51-103(221)52-48-100)169(264)210-67-39-42-124(210)170(265)209-66-38-41-123(209)162(257)208-142(98(19)219)167(262)192-109(58-64-136(236)237)154(249)205-138(94(15)215)163(258)180-79-131(228)187-119(81-211)147(242)179-80-132(229)203-139(95(16)216)166(261)193-111(143(175)238)73-99-45-49-102(220)50-46-99/h45-52,76,85-98,104-124,137-142,211-221H,20-44,53-75,77-84,172H2,1-19H3,(H2,173,222)(H2,174,223)(H2,175,238)(H,176,181)(H,177,241)(H,178,243)(H,179,242)(H,180,258)(H,182,225)(H,183,260)(H,184,226)(H,185,224)(H,186,227)(H,187,228)(H,188,245)(H,189,251)(H,190,254)(H,191,255)(H,192,262)(H,193,261)(H,194,244)(H,195,247)(H,196,246)(H,197,252)(H,198,259)(H,199,263)(H,200,239)(H,201,253)(H,202,250)(H,203,229)(H,204,240)(H,205,249)(H,206,248)(H,207,256)(H,208,257)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,266,267)/t92-,93-,94+,95+,96+,97+,98+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,137-,138-,139-,140-,141-,142-/m0/s1
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| InChIKey |
PUUYZGUJCFFWLL-OMQKSHNASA-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
Protein ID: PT05593, Calcitonin receptor