General Information of the Compound
| Compound ID |
CP0638333
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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,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-(2-carboxyethyl)-24-(3-guanidinopropyl)-33,39-bis((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-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 |
C171H278N44O58
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| Molecular Weight |
3878.355
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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)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)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C171H278N44O58/c1-84(2)66-111(204-166(269)138(94(16)223)210-143(246)90(12)188-163(266)137(93(15)222)214-160(263)121(82-219)208-154(257)112(67-85(3)4)191-128(233)76-183-146(249)119(80-217)206-142(245)89(11)187-126(231)59-53-109(169(272)273)190-125(230)41-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-42-131(236)237)144(247)182-75-127(232)189-102(38-35-63-180-170(175)176)147(250)200-115(70-88(9)10)157(260)207-120(81-218)159(262)196-104(51-57-123(172)228)148(251)193-106(54-60-132(238)239)149(252)202-114(69-87(7)8)156(259)203-116(73-99-74-179-83-186-99)158(261)195-107(55-61-133(240)241)150(253)201-113(68-86(5)6)155(258)194-105(52-58-124(173)229)152(255)213-140(96(18)225)167(270)205-117(72-98-45-49-101(227)50-46-98)168(271)215-65-37-40-122(215)161(264)197-103(39-36-64-181-171(177)178)151(254)212-139(95(17)224)165(268)198-108(56-62-134(242)243)153(256)211-135(91(13)220)162(265)185-77-129(234)192-118(79-216)145(248)184-78-130(235)209-136(92(14)221)164(267)199-110(141(174)244)71-97-43-47-100(226)48-44-97/h43-50,74,83-96,102-122,135-140,216-227H,19-42,51-73,75-82H2,1-18H3,(H2,172,228)(H2,173,229)(H2,174,244)(H,179,186)(H,182,247)(H,183,249)(H,184,248)(H,185,265)(H,187,231)(H,188,266)(H,189,232)(H,190,230)(H,191,233)(H,192,234)(H,193,251)(H,194,258)(H,195,261)(H,196,262)(H,197,264)(H,198,268)(H,199,267)(H,200,250)(H,201,253)(H,202,252)(H,203,259)(H,204,269)(H,205,270)(H,206,245)(H,207,260)(H,208,257)(H,209,235)(H,210,246)(H,211,256)(H,212,254)(H,213,255)(H,214,263)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,272,273)(H4,175,176,180)(H4,177,178,181)/t89-,90-,91+,92+,93+,94+,95+,96+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,135-,136-,137-,138-,139-,140-/m0/s1
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| InChIKey |
SZJWBGRSKSWDFV-CJRHXHJGSA-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