General Information of the Compound
| Compound ID |
CP0634373
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,57S)-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)-48-((S)-2-aminopropanoylthioamino)-12-(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42-bis(hydroxymethyl)-9,21,30,45-tetraisobutyl-15,33,36-trimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,54,59-heptadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,53,58-heptadecaazaheptaheptacontane-1,57,77-tricarboxylic acid
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| Structure |
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| Formula |
C159H272N42O51S
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| Molecular Weight |
3620.235
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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](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NSC(=O)[C@H](C)N)[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/C159H272N42O51S/c1-80(2)64-103(186-132(226)88(15)174-130(224)87(14)177-151(245)126(92(19)207)198-148(242)112(77-204)194-145(239)107(68-84(9)10)190-141(235)101(199-253-157(252)86(13)160)44-38-39-59-167-116(210)55-51-102(156(250)251)179-117(211)49-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-50-121(215)216)134(228)170-72-118(212)178-96(45-40-60-168-158(162)163)136(230)188-106(67-83(7)8)144(238)193-111(76-203)147(241)176-89(16)131(225)182-98(52-56-122(217)218)137(231)189-105(66-82(5)6)143(237)191-108(70-95-71-166-79-173-95)146(240)183-99(53-57-123(219)220)138(232)187-104(65-81(3)4)142(236)175-90(17)133(227)195-127(93(20)208)153(247)192-109(69-85(11)12)154(248)201-63-43-48-115(201)149(243)184-97(46-41-61-169-159(164)165)139(233)197-128(94(21)209)152(246)185-100(54-58-124(221)222)140(234)196-125(91(18)206)150(244)172-74-119(213)180-110(75-202)135(229)171-73-120(214)181-113(78-205)155(249)200-62-42-47-114(200)129(161)223/h71,79-94,96-115,125-128,199,202-209H,22-70,72-78,160H2,1-21H3,(H2,161,223)(H,166,173)(H,167,210)(H,170,228)(H,171,229)(H,172,244)(H,174,224)(H,175,236)(H,176,241)(H,177,245)(H,178,212)(H,179,211)(H,180,213)(H,181,214)(H,182,225)(H,183,240)(H,184,243)(H,185,246)(H,186,226)(H,187,232)(H,188,230)(H,189,231)(H,190,235)(H,191,237)(H,192,247)(H,193,238)(H,194,239)(H,195,227)(H,196,234)(H,197,233)(H,198,242)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,250,251)(H4,162,163,168)(H4,164,165,169)/t86-,87-,88-,89-,90-,91+,92+,93+,94+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,125-,126-,127-,128-/m0/s1
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| InChIKey |
YPIQNQWJOBKIHM-QYOLMBQDSA-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