General Information of the Compound
| Compound ID |
CP0634573
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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)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((2S,8S,14S,17S,20S,23S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-17-(2-carboxyethyl)-14,20-bis((R)-1-hydroxyethyl)-2,8-bis(hydroxymethyl)-24-(1H-imidazol-5-yl)-1,4,7,10,13,16,19,22-octaoxo-3,6,9,12,15,18,21-heptaazatetracosan-23-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-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,61-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 |
C161H267N41O55
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| Molecular Weight |
3657.139
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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](Cc1cnc[nH]1)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/C161H267N41O55/c1-79(2)59-102(186-135(231)87(15)174-132(228)86(14)177-155(251)128(91(19)209)200-152(248)113(75-206)196-147(243)106(63-83(9)10)190-142(238)99(49-54-125(223)224)184-151(247)112(74-205)194-133(229)85(13)173-118(213)51-46-101(160(256)257)179-117(212)44-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-45-122(217)218)137(233)168-69-119(214)178-96(41-38-56-167-161(163)164)139(235)188-105(62-82(7)8)146(242)195-111(73-204)150(246)176-88(16)134(230)182-97(47-52-123(219)220)140(236)189-104(61-81(5)6)145(241)191-107(65-94-67-165-77-171-94)148(244)183-98(48-53-124(221)222)141(237)187-103(60-80(3)4)144(240)175-89(17)136(232)197-129(92(20)210)157(253)193-109(64-84(11)12)158(254)202-58-40-43-116(202)153(249)192-108(66-95-68-166-78-172-95)149(245)199-130(93(21)211)156(252)185-100(50-55-126(225)226)143(239)198-127(90(18)208)154(250)170-71-120(215)180-110(72-203)138(234)169-70-121(216)181-114(76-207)159(255)201-57-39-42-115(201)131(162)227/h67-68,77-93,96-116,127-130,203-211H,22-66,69-76H2,1-21H3,(H2,162,227)(H,165,171)(H,166,172)(H,168,233)(H,169,234)(H,170,250)(H,173,213)(H,174,228)(H,175,240)(H,176,246)(H,177,251)(H,178,214)(H,179,212)(H,180,215)(H,181,216)(H,182,230)(H,183,244)(H,184,247)(H,185,252)(H,186,231)(H,187,237)(H,188,235)(H,189,236)(H,190,238)(H,191,241)(H,192,249)(H,193,253)(H,194,229)(H,195,242)(H,196,243)(H,197,232)(H,198,239)(H,199,245)(H,200,248)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,256,257)(H4,163,164,167)/t85-,86-,87-,88-,89-,90+,91+,92+,93+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,127-,128-,129-,130-/m0/s1
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| InChIKey |
ICOKTYNJWNRENY-CZVJXMOHSA-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