General Information of the Compound
| Compound ID |
CP0636020
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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-24-(3-amino-3-oxopropyl)-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-(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,36,45-pentaisobutyl-33-isopropyl-54-methyl-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 |
C178H291N45O58
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| Molecular Weight |
3989.543
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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](CC(C)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](CCC(N)=O)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/C178H291N45O58/c1-88(2)70-116(211-170(274)141(94(13)14)217-164(268)121(75-93(11)12)212-173(277)145(99(19)231)222-167(271)127(86-227)216-159(263)117(71-89(3)4)197-135(241)81-191-150(254)124(83-224)214-148(252)95(15)194-133(239)63-56-114(176(280)281)196-132(238)43-35-33-31-29-27-25-23-21-22-24-26-28-30-32-34-36-44-137(243)244)149(253)190-80-134(240)195-106(40-37-67-188-177(183)184)151(255)207-120(74-92(9)10)162(266)215-126(85-226)166(270)202-108(53-60-129(179)235)152(256)199-111(57-64-138(245)246)153(257)209-119(73-91(7)8)161(265)210-122(78-103-79-187-87-193-103)163(267)201-112(58-65-139(247)248)154(258)208-118(72-90(5)6)160(264)200-109(54-61-130(180)236)156(260)221-146(100(20)232)174(278)213-123(77-102-47-51-105(234)52-48-102)175(279)223-69-39-42-128(223)168(272)204-107(41-38-68-189-178(185)186)155(259)219-143(97(17)229)171(275)205-113(59-66-140(249)250)158(262)218-142(96(16)228)169(273)192-82-136(242)198-125(84-225)165(269)203-110(55-62-131(181)237)157(261)220-144(98(18)230)172(276)206-115(147(182)251)76-101-45-49-104(233)50-46-101/h45-52,79,87-100,106-128,141-146,224-234H,21-44,53-78,80-86H2,1-20H3,(H2,179,235)(H2,180,236)(H2,181,237)(H2,182,251)(H,187,193)(H,190,253)(H,191,254)(H,192,273)(H,194,239)(H,195,240)(H,196,238)(H,197,241)(H,198,242)(H,199,256)(H,200,264)(H,201,267)(H,202,270)(H,203,269)(H,204,272)(H,205,275)(H,206,276)(H,207,255)(H,208,258)(H,209,257)(H,210,265)(H,211,274)(H,212,277)(H,213,278)(H,214,252)(H,215,266)(H,216,263)(H,217,268)(H,218,262)(H,219,259)(H,220,261)(H,221,260)(H,222,271)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,280,281)(H4,183,184,188)(H4,185,186,189)/t95-,96+,97+,98+,99+,100+,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,141-,142-,143-,144-,145-,146-/m0/s1
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| InChIKey |
BCZBXBPPQPLALA-ZXXUFNDKSA-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