General Information of the Compound
| Compound ID |
CP0634579
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S)-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-octadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecaazadoheptacontane-1,72-dicarboxylic acid
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| Structure |
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| Formula |
C154H261N41O52
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| Molecular Weight |
3519.017
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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)CCCCCCCCCCCCCCCCC(=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/C154H261N41O52/c1-75(2)58-97(180-128(223)83(15)168-125(220)82(14)171-148(243)121(87(19)202)193-145(240)107(72-199)189-141(236)101(62-79(9)10)184-135(230)95(48-52-118(215)216)177-144(239)106(71-198)187-126(221)81(13)167-111(205)44-34-32-30-28-26-24-22-23-25-27-29-31-33-35-45-115(209)210)130(225)163-66-112(206)172-91(40-36-54-161-153(156)157)132(227)182-100(61-78(7)8)140(235)188-105(70-197)143(238)170-84(16)127(222)175-93(46-50-116(211)212)133(228)183-99(60-77(5)6)139(234)185-102(64-90-65-160-74-166-90)142(237)176-94(47-51-117(213)214)134(229)181-98(59-76(3)4)138(233)169-85(17)129(224)190-122(88(20)203)150(245)186-103(63-80(11)12)151(246)195-57-39-43-110(195)146(241)178-92(41-37-55-162-154(158)159)136(231)192-123(89(21)204)149(244)179-96(49-53-119(217)218)137(232)191-120(86(18)201)147(242)165-68-113(207)173-104(69-196)131(226)164-67-114(208)174-108(73-200)152(247)194-56-38-42-109(194)124(155)219/h65,74-89,91-110,120-123,196-204H,22-64,66-73H2,1-21H3,(H2,155,219)(H,160,166)(H,163,225)(H,164,226)(H,165,242)(H,167,205)(H,168,220)(H,169,233)(H,170,238)(H,171,243)(H,172,206)(H,173,207)(H,174,208)(H,175,222)(H,176,237)(H,177,239)(H,178,241)(H,179,244)(H,180,223)(H,181,229)(H,182,227)(H,183,228)(H,184,230)(H,185,234)(H,186,245)(H,187,221)(H,188,235)(H,189,236)(H,190,224)(H,191,232)(H,192,231)(H,193,240)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H4,156,157,161)(H4,158,159,162)/t81-,82-,83-,84-,85-,86+,87+,88+,89+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,120-,121-,122-,123-/m0/s1
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| InChIKey |
XWUPZLVRPOPXNL-IUHBMISASA-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