General Information of the Compound
| Compound ID |
CP0636075
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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)-9,21,30,45-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 |
C175H285N45O58
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| Molecular Weight |
3947.462
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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](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/C175H285N45O58/c1-86(2)69-114(209-167(271)138(91(11)12)214-146(250)93(14)192-168(272)140(95(16)226)219-164(268)124(84-224)213-157(261)115(70-87(3)4)195-132(238)79-188-148(252)121(81-221)211-145(249)92(13)191-130(236)62-55-112(173(277)278)194-129(235)42-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-43-134(240)241)147(251)187-78-131(237)193-104(39-36-66-185-174(180)181)149(253)205-118(73-90(9)10)160(264)212-123(83-223)163(267)200-106(52-59-126(176)232)150(254)197-109(56-63-135(242)243)151(255)207-117(72-89(7)8)159(263)208-119(76-101-77-184-85-190-101)161(265)199-110(57-64-136(244)245)152(256)206-116(71-88(5)6)158(262)198-107(53-60-127(177)233)154(258)218-143(98(19)229)171(275)210-120(75-100-46-50-103(231)51-47-100)172(276)220-68-38-41-125(220)165(269)202-105(40-37-67-186-175(182)183)153(257)216-141(96(17)227)169(273)203-111(58-65-137(246)247)156(260)215-139(94(15)225)166(270)189-80-133(239)196-122(82-222)162(266)201-108(54-61-128(178)234)155(259)217-142(97(18)228)170(274)204-113(144(179)248)74-99-44-48-102(230)49-45-99/h44-51,77,85-98,104-125,138-143,221-231H,20-43,52-76,78-84H2,1-19H3,(H2,176,232)(H2,177,233)(H2,178,234)(H2,179,248)(H,184,190)(H,187,251)(H,188,252)(H,189,270)(H,191,236)(H,192,272)(H,193,237)(H,194,235)(H,195,238)(H,196,239)(H,197,254)(H,198,262)(H,199,265)(H,200,267)(H,201,266)(H,202,269)(H,203,273)(H,204,274)(H,205,253)(H,206,256)(H,207,255)(H,208,263)(H,209,271)(H,210,275)(H,211,249)(H,212,264)(H,213,261)(H,214,250)(H,215,260)(H,216,257)(H,217,259)(H,218,258)(H,219,268)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,277,278)(H4,180,181,185)(H4,182,183,186)/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 |
DZSOSNHRALTKEK-JBVQSGAQSA-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