General Information of the Compound
| Compound ID |
CP0636407
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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-((6S,9S,12S,15S,21S,24S,27S,30S)-1,31-diamino-12-(2-carboxyethyl)-30-(4-hydroxybenzyl)-9,15,27-tris((R)-1-hydroxyethyl)-21-(hydroxymethyl)-1-imino-24-methyl-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-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,61-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 |
C173H282N44O57
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| Molecular Weight |
3890.41
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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(=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)N[C@@H](C)C(=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/C173H282N44O57/c1-85(2)68-113(206-165(267)136(90(11)12)211-144(246)93(15)190-166(268)138(95(17)223)216-162(264)123(83-221)210-155(257)114(69-86(3)4)193-130(234)78-185-147(249)120(80-218)208-143(245)91(13)188-128(232)61-55-111(171(273)274)192-127(231)43-35-33-31-29-27-25-23-21-22-24-26-28-30-32-34-36-44-132(236)237)146(248)184-77-129(233)191-104(40-37-65-182-172(177)178)148(250)202-117(72-89(9)10)158(260)209-122(82-220)161(263)198-106(53-59-125(174)229)149(251)195-108(56-62-133(238)239)150(252)204-116(71-88(7)8)157(259)205-118(75-101-76-181-84-187-101)159(261)197-109(57-63-134(240)241)151(253)203-115(70-87(5)6)156(258)196-107(54-60-126(175)230)153(255)215-141(98(20)226)169(271)207-119(74-100-47-51-103(228)52-48-100)170(272)217-67-39-42-124(217)163(265)199-105(41-38-66-183-173(179)180)152(254)214-140(97(19)225)167(269)200-110(58-64-135(242)243)154(256)213-137(94(16)222)164(266)186-79-131(235)194-121(81-219)160(262)189-92(14)145(247)212-139(96(18)224)168(270)201-112(142(176)244)73-99-45-49-102(227)50-46-99/h45-52,76,84-98,104-124,136-141,218-228H,21-44,53-75,77-83H2,1-20H3,(H2,174,229)(H2,175,230)(H2,176,244)(H,181,187)(H,184,248)(H,185,249)(H,186,266)(H,188,232)(H,189,262)(H,190,268)(H,191,233)(H,192,231)(H,193,234)(H,194,235)(H,195,251)(H,196,258)(H,197,261)(H,198,263)(H,199,265)(H,200,269)(H,201,270)(H,202,250)(H,203,253)(H,204,252)(H,205,259)(H,206,267)(H,207,271)(H,208,245)(H,209,260)(H,210,257)(H,211,246)(H,212,247)(H,213,256)(H,214,254)(H,215,255)(H,216,264)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,273,274)(H4,177,178,182)(H4,179,180,183)/t91-,92-,93-,94+,95+,96+,97+,98+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,136-,137-,138-,139-,140-,141-/m0/s1
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| InChIKey |
YTVPHUOIOAOYGF-NIIWIZIZSA-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