General Information of the Compound
| Compound ID |
CP0636513
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,59S)-6-((1H-imidazol-5-yl)methyl)-3-((S)-1-((S)-5-amino-1-((2S,3S)-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)-12,48-bis(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 |
C175H284N44O59
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| Molecular Weight |
3948.446
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| Canonical SMILES |
CC(C)C[C@H](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](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)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(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
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| InChI |
InChI=1S/C175H284N44O59/c1-86(2)69-114(208-167(271)138(91(11)12)214-146(250)93(14)191-168(272)141(96(17)226)218-164(268)124(84-223)212-160(264)118(73-90(9)10)206-153(257)110(57-64-136(244)245)199-162(266)122(82-221)210-145(249)92(13)190-129(234)61-54-112(173(277)278)193-128(233)42-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-43-133(238)239)147(251)186-78-130(235)192-104(39-36-66-184-174(179)180)149(253)203-117(72-89(7)8)159(263)211-123(83-222)163(267)198-106(52-59-126(176)231)150(254)195-108(55-62-134(240)241)151(255)205-116(71-88(5)6)158(262)207-119(76-101-77-183-85-189-101)161(265)197-109(56-63-135(242)243)152(256)204-115(70-87(3)4)157(261)196-107(53-60-127(177)232)155(259)217-143(98(19)228)171(275)209-120(75-100-46-50-103(230)51-47-100)172(276)219-68-38-41-125(219)165(269)200-105(40-37-67-185-175(181)182)154(258)216-142(97(18)227)170(274)201-111(58-65-137(246)247)156(260)215-139(94(15)224)166(270)188-79-131(236)194-121(81-220)148(252)187-80-132(237)213-140(95(16)225)169(273)202-113(144(178)248)74-99-44-48-102(229)49-45-99/h44-51,77,85-98,104-125,138-143,220-230H,20-43,52-76,78-84H2,1-19H3,(H2,176,231)(H2,177,232)(H2,178,248)(H,183,189)(H,186,251)(H,187,252)(H,188,270)(H,190,234)(H,191,272)(H,192,235)(H,193,233)(H,194,236)(H,195,254)(H,196,261)(H,197,265)(H,198,267)(H,199,266)(H,200,269)(H,201,274)(H,202,273)(H,203,253)(H,204,256)(H,205,255)(H,206,257)(H,207,262)(H,208,271)(H,209,275)(H,210,249)(H,211,263)(H,212,264)(H,213,237)(H,214,250)(H,215,260)(H,216,258)(H,217,259)(H,218,268)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,277,278)(H4,179,180,184)(H4,181,182,185)/t92-,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-,125-,138-,139-,140-,141-,142-,143-/m0/s1
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| InChIKey |
HNVPEHXFOXZAJN-WBENQZMPSA-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