General Information of the Compound
| Compound ID |
CP0638746
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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-33,36,54-trimethyl-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 |
C173H281N45O58
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| Molecular Weight |
3919.408
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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)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@@H](C)O
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| InChI |
InChI=1S/C173H281N45O58/c1-85(2)68-113(204-145(249)92(13)190-143(247)91(12)191-166(270)138(94(15)224)217-163(267)123(83-222)212-156(260)114(69-86(3)4)194-131(236)78-186-147(251)120(80-219)210-144(248)90(11)189-129(234)61-54-111(171(275)276)193-128(233)41-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-42-133(238)239)146(250)185-77-130(235)192-103(38-35-65-183-172(178)179)148(252)205-117(72-89(9)10)159(263)211-122(82-221)162(266)199-105(51-58-125(174)230)149(253)196-108(55-62-134(240)241)150(254)207-116(71-88(7)8)158(262)208-118(75-100-76-182-84-188-100)160(264)198-109(56-63-135(242)243)151(255)206-115(70-87(5)6)157(261)197-106(52-59-126(175)231)153(257)216-141(97(18)227)169(273)209-119(74-99-45-49-102(229)50-46-99)170(274)218-67-37-40-124(218)164(268)201-104(39-36-66-184-173(180)181)152(256)214-139(95(16)225)167(271)202-110(57-64-136(244)245)155(259)213-137(93(14)223)165(269)187-79-132(237)195-121(81-220)161(265)200-107(53-60-127(176)232)154(258)215-140(96(17)226)168(272)203-112(142(177)246)73-98-43-47-101(228)48-44-98/h43-50,76,84-97,103-124,137-141,219-229H,19-42,51-75,77-83H2,1-18H3,(H2,174,230)(H2,175,231)(H2,176,232)(H2,177,246)(H,182,188)(H,185,250)(H,186,251)(H,187,269)(H,189,234)(H,190,247)(H,191,270)(H,192,235)(H,193,233)(H,194,236)(H,195,237)(H,196,253)(H,197,261)(H,198,264)(H,199,266)(H,200,265)(H,201,268)(H,202,271)(H,203,272)(H,204,249)(H,205,252)(H,206,255)(H,207,254)(H,208,262)(H,209,273)(H,210,248)(H,211,263)(H,212,260)(H,213,259)(H,214,256)(H,215,258)(H,216,257)(H,217,267)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,275,276)(H4,178,179,183)(H4,180,181,184)/t90-,91-,92-,93+,94+,95+,96+,97+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,137-,138-,139-,140-,141-/m0/s1
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| InChIKey |
SGEMOMRHUXTMFM-YIIYVHIOSA-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