General Information of the Compound
| Compound ID |
CP0634576
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22S,25S,31S,34S,37S,40S,43S,46S,49S)-7-((1H-imidazol-5-yl)methyl)-49-((S)-2-((R)-2-acetamido-3,3,3-trifluoropropanamido)-3-hydroxypropanamido)-4-((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-(4-((S)-4-carboxy-4-(19-carboxynonadecanamido)butanamido)butyl)-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)-13-(2-carboxyethyl)-25-(3-guanidinopropyl)-40-((R)-1-hydroxyethyl)-19,43-bis(hydroxymethyl)-10,22,31,46-tetraisobutyl-16,34,37-trimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-pentadecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-pentadecaazadopentacontane-1,52-dioic acid
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| Structure |
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| Formula |
C164H276F3N43O54
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| Molecular Weight |
3771.253
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| Canonical SMILES |
CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)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](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](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=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)[C@@H](C)O)C(F)(F)F
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| InChI |
InChI=1S/C164H276F3N43O54/c1-81(2)64-104(195-135(237)88(14)181-133(235)87(13)184-155(257)128(92(18)217)208-152(254)114(78-214)203-148(250)108(68-85(9)10)199-142(244)102(54-58-126(232)233)192-151(253)113(77-213)204-158(260)131(164(165,166)167)185-95(21)220)137(239)177-72-120(223)186-97(45-40-60-175-162(169)170)139(241)197-107(67-84(7)8)147(249)202-112(76-212)150(252)183-89(15)134(236)190-100(52-56-124(228)229)140(242)198-106(66-83(5)6)146(248)200-109(70-96-71-173-80-180-96)149(251)191-101(53-57-125(230)231)141(243)196-105(65-82(3)4)145(247)182-90(16)136(238)205-129(93(19)218)157(259)201-110(69-86(11)12)159(261)210-63-43-48-117(210)153(255)193-99(46-41-61-176-163(171)172)144(246)207-130(94(20)219)156(258)194-98(44-38-39-59-174-118(221)55-51-103(161(263)264)187-119(222)49-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-50-123(226)227)143(245)206-127(91(17)216)154(256)179-74-121(224)188-111(75-211)138(240)178-73-122(225)189-115(79-215)160(262)209-62-42-47-116(209)132(168)234/h71,80-94,97-117,127-131,211-219H,22-70,72-79H2,1-21H3,(H2,168,234)(H,173,180)(H,174,221)(H,177,239)(H,178,240)(H,179,256)(H,181,235)(H,182,247)(H,183,252)(H,184,257)(H,185,220)(H,186,223)(H,187,222)(H,188,224)(H,189,225)(H,190,236)(H,191,251)(H,192,253)(H,193,255)(H,194,258)(H,195,237)(H,196,243)(H,197,241)(H,198,242)(H,199,244)(H,200,248)(H,201,259)(H,202,249)(H,203,250)(H,204,260)(H,205,238)(H,206,245)(H,207,246)(H,208,254)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,263,264)(H4,169,170,175)(H4,171,172,176)/t87-,88-,89-,90-,91+,92+,93+,94+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,127-,128-,129-,130-,131+/m0/s1
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| InChIKey |
IUYZELZEGPEIBP-PWWNWTBMSA-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