General Information of the Compound
| Compound ID |
CP0634864
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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)-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 |
C170H276N44O57
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| Molecular Weight |
3848.329
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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)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
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| InChI |
InChI=1S/C170H276N44O57/c1-84(2)66-111(200-143(245)91(13)187-141(243)90(12)188-163(265)137(94(16)221)213-160(262)121(82-218)208-154(256)112(67-85(3)4)191-128(231)76-182-146(248)119(80-216)206-142(244)89(11)186-126(229)59-53-109(168(270)271)190-125(228)41-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-42-131(234)235)144(246)181-75-127(230)189-102(38-35-63-179-169(174)175)147(249)201-115(70-88(9)10)157(259)207-120(81-217)159(261)196-104(51-57-123(171)226)148(250)193-106(54-60-132(236)237)149(251)203-114(69-87(7)8)156(258)204-116(73-99-74-178-83-185-99)158(260)195-107(55-61-133(238)239)150(252)202-113(68-86(5)6)155(257)194-105(52-58-124(172)227)152(254)212-139(96(18)223)166(268)205-117(72-98-45-49-101(225)50-46-98)167(269)214-65-37-40-122(214)161(263)197-103(39-36-64-180-170(176)177)151(253)211-138(95(17)222)165(267)198-108(56-62-134(240)241)153(255)210-135(92(14)219)162(264)184-77-129(232)192-118(79-215)145(247)183-78-130(233)209-136(93(15)220)164(266)199-110(140(173)242)71-97-43-47-100(224)48-44-97/h43-50,74,83-96,102-122,135-139,215-225H,19-42,51-73,75-82H2,1-18H3,(H2,171,226)(H2,172,227)(H2,173,242)(H,178,185)(H,181,246)(H,182,248)(H,183,247)(H,184,264)(H,186,229)(H,187,243)(H,188,265)(H,189,230)(H,190,228)(H,191,231)(H,192,232)(H,193,250)(H,194,257)(H,195,260)(H,196,261)(H,197,263)(H,198,267)(H,199,266)(H,200,245)(H,201,249)(H,202,252)(H,203,251)(H,204,258)(H,205,268)(H,206,244)(H,207,259)(H,208,256)(H,209,233)(H,210,255)(H,211,253)(H,212,254)(H,213,262)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,270,271)(H4,174,175,179)(H4,176,177,180)/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-/m0/s1
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| InChIKey |
XINLYGKIAVHRMF-HGJFXNBKSA-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