General Information of the Compound
| Compound ID |
CP0417166
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| Compound Name |
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,8S,11S,14S,23S)-23-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-11-benzyl-2-(2-carboxyethyl)-8-[(1R)-1-hydroxyethyl]-3,6,9,12,17,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C155H234N42O46
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| Molecular Weight |
3421.825
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C155H234N42O46/c1-15-81(10)126(153(242)174-84(13)130(219)184-109(64-89-67-166-94-36-23-22-35-92(89)94)144(233)186-105(60-78(4)5)145(234)195-124(79(6)7)151(240)183-96(37-24-27-55-156)133(222)168-70-117(206)175-95(40-30-58-165-155(161)162)132(221)167-69-115(160)204)197-146(235)108(62-87-33-20-17-21-34-87)187-139(228)103(49-54-122(213)214)181-137(226)97(38-25-28-56-157)177-129(218)83(12)172-128(217)82(11)173-136(225)101(45-50-114(159)203)176-118(207)71-169-135(224)100(48-53-121(211)212)180-141(230)104(59-77(2)3)185-143(232)106(63-88-41-43-91(202)44-42-88)188-148(237)112(74-199)192-150(239)113(75-200)193-152(241)125(80(8)9)196-147(236)110(66-123(215)216)189-149(238)111(73-198)191-140(229)102-46-51-116(205)164-57-29-26-39-98(178-131(220)93(158)65-90-68-163-76-171-90)138(227)179-99(47-52-120(209)210)134(223)170-72-119(208)194-127(85(14)201)154(243)190-107(142(231)182-102)61-86-31-18-16-19-32-86/h16-23,31-36,41-44,67-68,76-85,93,95-113,124-127,166,198-202H,15,24-30,37-40,45-66,69-75,156-158H2,1-14H3,(H2,159,203)(H2,160,204)(H,163,171)(H,164,205)(H,167,221)(H,168,222)(H,169,224)(H,170,223)(H,172,217)(H,173,225)(H,174,242)(H,175,206)(H,176,207)(H,177,218)(H,178,220)(H,179,227)(H,180,230)(H,181,226)(H,182,231)(H,183,240)(H,184,219)(H,185,232)(H,186,233)(H,187,228)(H,188,237)(H,189,238)(H,190,243)(H,191,229)(H,192,239)(H,193,241)(H,194,208)(H,195,234)(H,196,236)(H,197,235)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H4,161,162,165)/t81-,82-,83-,84-,85+,93-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,124-,125-,126-,127-/m0/s1
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| InChIKey |
XHGRDYVFPGZPGA-YGCYTJROSA-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: PT01356, Glucagon-like peptide 1 receptor