General Information of the Compound
| Compound ID |
CP0636369
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,77S)-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)-4-methyl-1-oxopentan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-12,48-bis(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-15,33,36,54-tetramethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,65,74,79-henicosaoxo-58,61,67,70-tetraoxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,64,73,78-henicosaazaheptanonacontane-1,77,97-tricarboxylic acid
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| Structure |
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| Formula |
C173H294N44O61
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| Molecular Weight |
3966.502
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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)COCCOCCNC(=O)COCCOCCNC(=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](CC(C)C)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/C173H294N44O61/c1-89(2)70-112(202-146(248)97(15)189-143(245)96(14)192-166(268)139(101(19)224)215-163(265)122(84-221)211-159(261)116(74-93(9)10)206-153(255)109(51-56-136(240)241)199-162(264)121(83-220)209-144(246)95(13)188-132(233)87-278-69-67-276-65-61-181-131(232)86-277-68-66-275-64-60-180-126(227)53-48-111(171(273)274)194-127(228)46-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-47-133(234)235)148(250)184-78-128(229)193-105(42-38-58-182-172(175)176)150(252)204-115(73-92(7)8)158(260)210-120(82-219)161(263)191-98(16)145(247)197-107(49-54-134(236)237)151(253)205-114(72-91(5)6)157(259)207-117(76-104-77-179-88-187-104)160(262)198-108(50-55-135(238)239)152(254)203-113(71-90(3)4)156(258)190-99(17)147(249)212-140(102(20)225)168(270)208-118(75-94(11)12)169(271)217-63-41-45-125(217)164(266)200-106(43-39-59-183-173(177)178)154(256)214-141(103(21)226)167(269)201-110(52-57-137(242)243)155(257)213-138(100(18)223)165(267)186-80-129(230)195-119(81-218)149(251)185-79-130(231)196-123(85-222)170(272)216-62-40-44-124(216)142(174)244/h77,88-103,105-125,138-141,218-226H,22-76,78-87H2,1-21H3,(H2,174,244)(H,179,187)(H,180,227)(H,181,232)(H,184,250)(H,185,251)(H,186,267)(H,188,233)(H,189,245)(H,190,258)(H,191,263)(H,192,268)(H,193,229)(H,194,228)(H,195,230)(H,196,231)(H,197,247)(H,198,262)(H,199,264)(H,200,266)(H,201,269)(H,202,248)(H,203,254)(H,204,252)(H,205,253)(H,206,255)(H,207,259)(H,208,270)(H,209,246)(H,210,260)(H,211,261)(H,212,249)(H,213,257)(H,214,256)(H,215,265)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,273,274)(H4,175,176,182)(H4,177,178,183)/t95-,96-,97-,98-,99-,100+,101+,102+,103+,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-/m0/s1
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| InChIKey |
DHWJFHNJLLGOEU-YGPXUFAZSA-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