General Information of the Compound
| Compound ID |
CP0636371
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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-((6S,9S,12S,15S,21S)-1-amino-25-((S)-2-((S)-2-carbamoylpyrrolidine-1-carbonyl)pyrrolidin-1-yl)-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-21-(hydroxymethyl)-1-imino-7,10,13,16,19,22,25-heptaoxo-2,8,11,14,17,20,23-heptaazapentacosan-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-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,61-nonadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,60-nonadecaazaheptaheptacontane-1,59,77-tricarboxylic acid
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| Structure |
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| Formula |
C161H270N42O54
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| Molecular Weight |
3658.171
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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)CCCCCCCCCCCCCCCCC(=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)N1CCC[C@H]1C(=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/C161H270N42O54/c1-79(2)63-102(187-134(231)87(15)175-131(228)86(14)178-154(251)127(91(19)209)200-151(248)112(77-207)196-147(244)106(67-83(9)10)191-141(238)99(51-56-124(223)224)184-150(247)111(76-206)194-132(229)85(13)174-117(213)53-48-101(159(256)257)180-116(212)46-34-32-30-28-26-24-22-23-25-27-29-31-33-35-47-121(217)218)136(233)170-71-118(214)179-95(41-36-58-168-160(163)164)138(235)189-105(66-82(7)8)146(243)195-110(75-205)149(246)177-88(16)133(230)182-97(49-54-122(219)220)139(236)190-104(65-81(5)6)145(242)192-107(69-94-70-167-78-173-94)148(245)183-98(50-55-123(221)222)140(237)188-103(64-80(3)4)144(241)176-89(17)135(232)197-128(92(20)210)156(253)193-108(68-84(11)12)157(254)203-62-39-44-114(203)152(249)185-96(42-37-59-169-161(165)166)142(239)199-129(93(21)211)155(252)186-100(52-57-125(225)226)143(240)198-126(90(18)208)153(250)171-72-119(215)181-109(74-204)137(234)172-73-120(216)201-60-40-45-115(201)158(255)202-61-38-43-113(202)130(162)227/h70,78-93,95-115,126-129,204-211H,22-69,71-77H2,1-21H3,(H2,162,227)(H,167,173)(H,170,233)(H,171,250)(H,172,234)(H,174,213)(H,175,228)(H,176,241)(H,177,246)(H,178,251)(H,179,214)(H,180,212)(H,181,215)(H,182,230)(H,183,245)(H,184,247)(H,185,249)(H,186,252)(H,187,231)(H,188,237)(H,189,235)(H,190,236)(H,191,238)(H,192,242)(H,193,253)(H,194,229)(H,195,243)(H,196,244)(H,197,232)(H,198,240)(H,199,239)(H,200,248)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,256,257)(H4,163,164,168)(H4,165,166,169)/t85-,86-,87-,88-,89-,90+,91+,92+,93+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,126-,127-,128-,129-/m0/s1
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| InChIKey |
ZJBIJTQERSNYDX-PCBJKIODSA-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