General Information of the Compound
| Compound ID |
CP0634602
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,36S,39S,42S,45S,48S,51S,54S,57S,60S,65S)-12-((1H-imidazol-5-yl)methyl)-3-((2S,3S)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,27S,28R)-1-amino-27-((S)-2-carbamoylpyrrolidine-1-carbonyl)-12-(2-carboxyethyl)-28-hydroxy-9,15,21-tris((R)-1-hydroxyethyl)-1-imino-7,10,13,16,19,22,25-heptaoxo-2,8,11,14,17,20,23,26-octaazanonacosan-6-ylcarbamoyl)pyrrolidin-1-yl)-4-methyl-1-oxopentan-2-ylamino)-3-methyl-1-oxopentan-2-ylcarbamoyl)-9,18,54-tris(2-carboxyethyl)-30-(3-guanidinopropyl)-24,45,48-tris((R)-1-hydroxyethyl)-57-(hydroxymethyl)-6,15,27,36,51-pentaisobutyl-39-isopropyl-21,42,60-trimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,67-henicosaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,66-henicosaazatrioctacontane-1,65,83-tricarboxylic acid
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| Structure |
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| Formula |
C169H286N42O56
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| Molecular Weight |
3802.385
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](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)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)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](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C169H286N42O56/c1-27-88(16)130(160(259)199-114(73-86(12)13)165(264)211-67-45-49-117(211)156(255)191-101(47-43-65-177-169(173)174)147(246)206-135(96(24)217)163(262)192-106(57-63-128(235)236)149(248)205-132(93(21)214)158(257)180-77-121(223)201-131(92(20)213)157(256)179-78-122(224)202-137(98(26)219)166(265)210-66-44-48-116(210)138(170)237)204-148(247)105(56-62-127(233)234)189-150(249)109(69-82(4)5)193-145(244)103(54-60-125(229)230)188-152(251)113(74-99-75-175-80-181-99)197-151(250)110(70-83(6)7)194-144(243)102(53-59-124(227)228)187-140(239)90(18)183-161(260)133(94(22)215)207-153(252)111(71-84(8)9)195-143(242)100(46-42-64-176-168(171)172)185-120(222)76-178-142(241)108(68-81(2)3)198-159(258)129(87(14)15)203-141(240)91(19)184-162(261)134(95(23)216)209-164(263)136(97(25)218)208-154(253)112(72-85(10)11)196-146(245)104(55-61-126(231)232)190-155(254)115(79-212)200-139(238)89(17)182-119(221)58-52-107(167(266)267)186-118(220)50-40-38-36-34-32-30-28-29-31-33-35-37-39-41-51-123(225)226/h75,80-98,100-117,129-137,212-219H,27-74,76-79H2,1-26H3,(H2,170,237)(H,175,181)(H,178,241)(H,179,256)(H,180,257)(H,182,221)(H,183,260)(H,184,261)(H,185,222)(H,186,220)(H,187,239)(H,188,251)(H,189,249)(H,190,254)(H,191,255)(H,192,262)(H,193,244)(H,194,243)(H,195,242)(H,196,245)(H,197,250)(H,198,258)(H,199,259)(H,200,238)(H,201,223)(H,202,224)(H,203,240)(H,204,247)(H,205,248)(H,206,246)(H,207,252)(H,208,253)(H,209,263)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,266,267)(H4,171,172,176)(H4,173,174,177)/t88-,89-,90-,91-,92+,93+,94+,95+,96+,97+,98+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,129-,130-,131-,132-,133-,134-,135-,136-,137-/m0/s1
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| InChIKey |
RYNBAFPPOYNLTL-SXEYMYQWSA-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