General Information of the Compound
| Compound ID |
CP0638241
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,59S)-6-((1H-imidazol-5-yl)methyl)-12,48-bis(2-carboxyethyl)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,27S)-1,31-diamino-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-21,27-bis(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)-4-methyl-1-oxopentan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-15,33,36,54-tetramethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,61-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 |
C158H268N42O55
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| Molecular Weight |
3636.121
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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)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)NCC(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C158H268N42O55/c1-77(2)59-100(186-131(229)85(15)173-128(226)84(14)176-152(250)125(89(19)207)199-149(247)111(75-205)195-145(243)104(63-81(9)10)190-139(237)97(49-54-122(222)223)183-148(246)110(74-204)193-129(227)83(13)172-115(212)51-46-99(156(254)255)178-114(211)44-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-45-119(216)217)133(231)168-68-116(213)177-93(41-38-56-165-157(160)161)136(234)188-103(62-80(7)8)144(242)194-109(73-203)147(245)175-86(16)130(228)181-95(47-52-120(218)219)137(235)189-102(61-79(5)6)143(241)191-105(65-92-66-164-76-171-92)146(244)182-96(48-53-121(220)221)138(236)187-101(60-78(3)4)142(240)174-87(17)132(230)196-126(90(20)208)154(252)192-106(64-82(11)12)155(253)200-58-40-43-112(200)150(248)184-94(42-39-57-166-158(162)163)140(238)198-127(91(21)209)153(251)185-98(50-55-123(224)225)141(239)197-124(88(18)206)151(249)170-70-118(215)180-108(72-202)135(233)169-69-117(214)179-107(71-201)134(232)167-67-113(159)210/h66,76-91,93-112,124-127,201-209H,22-65,67-75H2,1-21H3,(H2,159,210)(H,164,171)(H,167,232)(H,168,231)(H,169,233)(H,170,249)(H,172,212)(H,173,226)(H,174,240)(H,175,245)(H,176,250)(H,177,213)(H,178,211)(H,179,214)(H,180,215)(H,181,228)(H,182,244)(H,183,246)(H,184,248)(H,185,251)(H,186,229)(H,187,236)(H,188,234)(H,189,235)(H,190,237)(H,191,241)(H,192,252)(H,193,227)(H,194,242)(H,195,243)(H,196,230)(H,197,239)(H,198,238)(H,199,247)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,254,255)(H4,160,161,165)(H4,162,163,166)/t83-,84-,85-,86-,87-,88+,89+,90+,91+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,124-,125-,126-,127-/m0/s1
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| InChIKey |
CFWJBWJANRSPRG-JWEVGGDFSA-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