General Information of the Compound
| Compound ID |
CP0634376
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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-((2S,5S,11S,17S,20S,23S,26S)-1-amino-20-(2-carboxyethyl)-2-(4-hydroxybenzyl)-5,17,23-tris((R)-1-hydroxyethyl)-11-(hydroxymethyl)-27-(1H-imidazol-5-yl)-1,4,7,10,13,16,19,22,25-nonaoxo-3,6,9,12,15,18,21,24-octaazaheptacosan-26-ylcarbamoyl)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)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-33,36,54-trimethyl-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 |
C170H271N43O57
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| Molecular Weight |
3829.282
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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)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)N[C@@H](Cc1cnc[nH]1)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](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
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| InChI |
InChI=1S/C170H271N43O57/c1-84(2)63-111(198-144(244)91(13)186-142(242)90(12)187-164(264)138(94(16)220)212-161(261)122(81-217)207-154(254)112(64-85(3)4)190-129(230)75-180-147(247)120(79-215)205-143(243)89(11)185-127(228)57-51-109(169(269)270)189-126(227)39-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-40-132(233)234)145(245)179-74-128(229)188-103(37-35-61-178-170(174)175)148(248)199-115(67-88(9)10)157(257)206-121(80-216)160(260)195-104(49-55-124(171)225)149(249)192-106(52-58-133(235)236)150(250)201-114(66-87(7)8)156(256)202-116(70-99-72-176-82-183-99)158(258)194-107(53-59-134(237)238)151(251)200-113(65-86(5)6)155(255)193-105(50-56-125(172)226)152(252)210-140(96(18)222)167(267)204-118(69-98-43-47-102(224)48-44-98)168(268)213-62-36-38-123(213)162(262)203-117(71-100-73-177-83-184-100)159(259)211-139(95(17)221)166(266)196-108(54-60-135(239)240)153(253)209-136(92(14)218)163(263)182-76-130(231)191-119(78-214)146(246)181-77-131(232)208-137(93(15)219)165(265)197-110(141(173)241)68-97-41-45-101(223)46-42-97/h41-48,72-73,82-96,103-123,136-140,214-224H,19-40,49-71,74-81H2,1-18H3,(H2,171,225)(H2,172,226)(H2,173,241)(H,176,183)(H,177,184)(H,179,245)(H,180,247)(H,181,246)(H,182,263)(H,185,228)(H,186,242)(H,187,264)(H,188,229)(H,189,227)(H,190,230)(H,191,231)(H,192,249)(H,193,255)(H,194,258)(H,195,260)(H,196,266)(H,197,265)(H,198,244)(H,199,248)(H,200,251)(H,201,250)(H,202,256)(H,203,262)(H,204,267)(H,205,243)(H,206,257)(H,207,254)(H,208,232)(H,209,253)(H,210,252)(H,211,259)(H,212,261)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,269,270)(H4,174,175,178)/t89-,90-,91-,92+,93+,94+,95+,96+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,136-,137-,138-,139-,140-/m0/s1
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| InChIKey |
QBDRUEHIJBEDSE-OWJRSXPWSA-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