General Information of the Compound
| Compound ID |
CP0636702
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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)-12-(2-carboxyethyl)-24-(3-guanidinopropyl)-33,39-bis((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-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 |
C170H273N41O58
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| Molecular Weight |
3819.283
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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](CCCNC(=N)N)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@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C170H273N41O58/c1-84(2)66-110(199-165(264)138(94(16)219)205-143(242)90(12)184-162(261)137(93(15)218)208-159(258)120(82-215)203-153(252)111(67-85(3)4)187-128(229)76-179-146(245)118(80-213)201-142(241)89(11)183-126(227)59-53-108(169(268)269)186-125(226)41-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-42-131(232)233)144(243)178-75-127(228)185-102(38-35-63-177-170(174)175)147(246)195-114(70-88(9)10)156(255)202-119(81-214)158(257)192-103(51-57-123(171)224)148(247)189-105(54-60-132(234)235)149(248)197-113(69-87(7)8)155(254)198-115(73-99-74-176-83-182-99)157(256)191-106(55-61-133(236)237)150(249)196-112(68-86(5)6)154(253)190-104(52-58-124(172)225)151(250)207-139(95(17)220)166(265)200-116(72-98-45-49-101(223)50-46-98)167(266)211-65-37-40-122(211)168(267)210-64-36-39-121(210)160(259)209-140(96(18)221)164(263)193-107(56-62-134(238)239)152(251)206-135(91(13)216)161(260)181-77-129(230)188-117(79-212)145(244)180-78-130(231)204-136(92(14)217)163(262)194-109(141(173)240)71-97-43-47-100(222)48-44-97/h43-50,74,83-96,102-122,135-140,212-223H,19-42,51-73,75-82H2,1-18H3,(H2,171,224)(H2,172,225)(H2,173,240)(H,176,182)(H,178,243)(H,179,245)(H,180,244)(H,181,260)(H,183,227)(H,184,261)(H,185,228)(H,186,226)(H,187,229)(H,188,230)(H,189,247)(H,190,253)(H,191,256)(H,192,257)(H,193,263)(H,194,262)(H,195,246)(H,196,249)(H,197,248)(H,198,254)(H,199,264)(H,200,265)(H,201,241)(H,202,255)(H,203,252)(H,204,231)(H,205,242)(H,206,251)(H,207,250)(H,208,258)(H,209,259)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,268,269)(H4,174,175,177)/t89-,90-,91+,92+,93+,94+,95+,96+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,135-,136-,137-,138-,139-,140-/m0/s1
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| InChIKey |
QVPADJHAJFSFLS-CJRHXHJGSA-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
Cell-based Assay