General Information of the Compound
| Compound ID |
CP0636524
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,68S)-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-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,65,70-icosaoxo-58,61-dioxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,64,69-icosaazaoctaoctacontane-1,68,88-tricarboxylic acid
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| Structure |
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| Formula |
C167H283N43O58
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| Molecular Weight |
3821.344
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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)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/C167H283N43O58/c1-84(2)66-107(195-140(240)92(15)182-137(237)91(14)185-160(260)133(96(19)217)208-157(257)117(80-214)204-153(253)111(70-88(9)10)199-147(247)104(51-56-130(232)233)192-156(256)116(79-213)202-138(238)90(13)181-126(225)82-268-65-64-267-63-60-174-121(220)53-48-106(165(265)266)187-122(221)46-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-47-127(226)227)142(242)177-74-123(222)186-100(42-38-58-175-166(169)170)144(244)197-110(69-87(7)8)152(252)203-115(78-212)155(255)184-93(16)139(239)190-102(49-54-128(228)229)145(245)198-109(68-86(5)6)151(251)200-112(72-99-73-173-83-180-99)154(254)191-103(50-55-129(230)231)146(246)196-108(67-85(3)4)150(250)183-94(17)141(241)205-134(97(20)218)162(262)201-113(71-89(11)12)163(263)210-62-41-45-120(210)158(258)193-101(43-39-59-176-167(171)172)148(248)207-135(98(21)219)161(261)194-105(52-57-131(234)235)149(249)206-132(95(18)216)159(259)179-76-124(223)188-114(77-211)143(243)178-75-125(224)189-118(81-215)164(264)209-61-40-44-119(209)136(168)236/h73,83-98,100-120,132-135,211-219H,22-72,74-82H2,1-21H3,(H2,168,236)(H,173,180)(H,174,220)(H,177,242)(H,178,243)(H,179,259)(H,181,225)(H,182,237)(H,183,250)(H,184,255)(H,185,260)(H,186,222)(H,187,221)(H,188,223)(H,189,224)(H,190,239)(H,191,254)(H,192,256)(H,193,258)(H,194,261)(H,195,240)(H,196,246)(H,197,244)(H,198,245)(H,199,247)(H,200,251)(H,201,262)(H,202,238)(H,203,252)(H,204,253)(H,205,241)(H,206,249)(H,207,248)(H,208,257)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,265,266)(H4,169,170,175)(H4,171,172,176)/t90-,91-,92-,93-,94-,95+,96+,97+,98+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,132-,133-,134-,135-/m0/s1
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| InChIKey |
WENUJZLSFZIUEI-PBNYIDSXSA-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