General Information of the Compound
| Compound ID |
CP0634583
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,51S,54S,77S)-6-((1H-imidazol-5-yl)methyl)-3-((S)-1-((S)-5-amino-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,27S,30S)-1,31-diamino-12-(2-carboxyethyl)-30-(4-hydroxybenzyl)-9,15,27-tris((R)-1-hydroxyethyl)-21-(hydroxymethyl)-1-imino-7,10,13,16,19,22,25,28,31-nonaoxo-2,8,11,14,17,20,23,26,29-nonaazahentriacontan-6-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-isopropyl-36,54-dimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,65,74,79-henicosaoxo-58,61,67,70-tetraoxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,64,73,78-henicosaazapentanonacontane-1,77,95-tricarboxylic acid
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| Structure |
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| Formula |
C182H298N46O63
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| Molecular Weight |
4138.645
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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)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=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)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](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/C182H298N46O63/c1-93(2)73-120(217-174(280)146(98(11)12)223-154(260)100(14)201-175(281)149(103(17)235)227-171(277)130(89-232)221-165(271)121(74-94(3)4)204-137(245)83-196-157(263)128(87-230)219-153(259)99(13)200-141(249)91-291-72-70-289-68-65-192-140(248)90-290-71-69-288-67-64-191-134(242)58-52-118(180(286)287)203-135(243)40-32-30-28-26-24-22-20-21-23-25-27-29-31-33-41-142(250)251)155(261)195-82-136(244)202-111(37-34-62-193-181(186)187)158(264)213-124(77-97(9)10)168(274)220-129(88-231)170(276)209-113(50-56-132(183)240)159(265)206-115(53-59-143(252)253)160(266)215-123(76-96(7)8)167(273)216-125(80-108-81-190-92-199-108)169(275)208-116(54-60-144(254)255)161(267)214-122(75-95(5)6)166(272)207-114(51-57-133(184)241)163(269)226-151(105(19)237)178(284)218-126(79-107-44-48-110(239)49-45-107)179(285)228-66-36-39-131(228)172(278)210-112(38-35-63-194-182(188)189)162(268)225-150(104(18)236)177(283)211-117(55-61-145(256)257)164(270)224-147(101(15)233)173(279)198-84-138(246)205-127(86-229)156(262)197-85-139(247)222-148(102(16)234)176(282)212-119(152(185)258)78-106-42-46-109(238)47-43-106/h42-49,81,92-105,111-131,146-151,229-239H,20-41,50-80,82-91H2,1-19H3,(H2,183,240)(H2,184,241)(H2,185,258)(H,190,199)(H,191,242)(H,192,248)(H,195,261)(H,196,263)(H,197,262)(H,198,279)(H,200,249)(H,201,281)(H,202,244)(H,203,243)(H,204,245)(H,205,246)(H,206,265)(H,207,272)(H,208,275)(H,209,276)(H,210,278)(H,211,283)(H,212,282)(H,213,264)(H,214,267)(H,215,266)(H,216,273)(H,217,280)(H,218,284)(H,219,259)(H,220,274)(H,221,271)(H,222,247)(H,223,260)(H,224,270)(H,225,268)(H,226,269)(H,227,277)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,286,287)(H4,186,187,193)(H4,188,189,194)/t99-,100-,101+,102+,103+,104+,105+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,146-,147-,148-,149-,150-,151-/m0/s1
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| InChIKey |
HXZBCIBTOVQQKQ-YGOBJZQWSA-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