General Information of the Compound
| Compound ID |
CP0634375
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S,60S,65S)-6-((1H-imidazol-5-yl)methyl)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,27S)-1-amino-28-((S)-2-carbamoylpyrrolidin-1-yl)-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-21,27-bis(hydroxymethyl)-1-imino-7,10,13,16,19,22,25,28-octaoxo-2,8,11,14,17,20,23,26-octaazaoctacosan-6-ylcarbamoyl)pyrrolidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-12,48,60-tris(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-15,33,36,54,57-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,67-henicosaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,66-henicosaazapentaoctacontane-1,65,85-tricarboxylic acid
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| Structure |
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| Formula |
C172H282N44O60
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| Molecular Weight |
3926.396
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)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](C)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](C)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](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C172H282N44O60/c1-84(2)67-110(201-143(248)91(13)185-141(246)90(12)190-165(270)136(96(18)223)214-162(267)120(81-220)210-158(263)114(71-88(9)10)205-152(257)107(55-61-133(240)241)198-161(266)119(80-219)208-144(249)92(14)186-140(245)89(11)187-148(253)104(52-58-130(234)235)191-125(228)57-51-109(170(275)276)193-124(227)45-35-33-31-29-27-25-23-21-22-24-26-28-30-32-34-36-46-129(232)233)146(251)181-75-126(229)192-102(41-37-63-179-171(174)175)149(254)203-113(70-87(7)8)157(262)209-118(79-218)160(265)189-93(15)142(247)196-105(53-59-131(236)237)150(255)204-112(69-86(5)6)156(261)206-115(73-100-74-178-83-184-100)159(264)197-106(54-60-132(238)239)151(256)202-111(68-85(3)4)155(260)188-94(16)145(250)211-137(97(19)224)167(272)207-116(72-99-47-49-101(226)50-48-99)168(273)216-66-40-44-123(216)163(268)199-103(42-38-64-180-172(176)177)153(258)213-138(98(20)225)166(271)200-108(56-62-134(242)243)154(259)212-135(95(17)222)164(269)183-77-127(230)194-117(78-217)147(252)182-76-128(231)195-121(82-221)169(274)215-65-39-43-122(215)139(173)244/h47-50,74,83-98,102-123,135-138,217-226H,21-46,51-73,75-82H2,1-20H3,(H2,173,244)(H,178,184)(H,181,251)(H,182,252)(H,183,269)(H,185,246)(H,186,245)(H,187,253)(H,188,260)(H,189,265)(H,190,270)(H,191,228)(H,192,229)(H,193,227)(H,194,230)(H,195,231)(H,196,247)(H,197,264)(H,198,266)(H,199,268)(H,200,271)(H,201,248)(H,202,256)(H,203,254)(H,204,255)(H,205,257)(H,206,261)(H,207,272)(H,208,249)(H,209,262)(H,210,263)(H,211,250)(H,212,259)(H,213,258)(H,214,267)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,275,276)(H4,174,175,179)(H4,176,177,180)/t89-,90-,91-,92-,93-,94-,95+,96+,97+,98+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,135-,136-,137-,138-/m0/s1
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| InChIKey |
SNHHYAUGZRLVFE-VVXZJABJSA-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