General Information of the Compound
| Compound ID |
CP0429328
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| Compound Name |
(4S)-5-[[1-[[(2R)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C158H240N40O46
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| Molecular Weight |
3435.892
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| Canonical SMILES |
CCCCC(NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C158H240N40O46/c1-20-24-46-97(178-137(224)100(51-53-120(207)208)179-145(232)111(67-122(211)212)190-152(239)115(75-200)193-142(229)105(60-88-39-28-25-29-40-88)186-151(238)114(74-199)175-119(206)73-170-134(221)110(66-121(209)210)174-118(205)72-169-133(220)94(160)64-92-71-166-76-171-92)135(222)184-107(62-90-43-32-27-33-44-90)150(237)198-129(87(19)202)157(244)196-127(83(15)23-4)155(242)191-103(58-79(9)10)141(228)189-113(69-124(215)216)146(233)182-102(57-78(7)8)140(227)181-101(56-77(5)6)139(226)173-84(16)131(218)172-85(17)132(219)177-98(49-38-55-167-158(164)165)136(223)188-112(68-123(213)214)147(234)185-106(61-89-41-30-26-31-42-89)149(236)195-126(82(14)22-3)154(241)192-109(65-117(162)204)144(231)187-108(63-91-70-168-95-47-35-34-45-93(91)95)143(230)183-104(59-80(11)12)148(235)194-125(81(13)21-2)153(240)180-99(50-52-116(161)203)138(225)197-128(86(18)201)156(243)176-96(130(163)217)48-36-37-54-159/h25-35,39-45,47,70-71,76-87,94,96-115,125-129,168,199-202H,20-24,36-38,46,48-69,72-75,159-160H2,1-19H3,(H2,161,203)(H2,162,204)(H2,163,217)(H,166,171)(H,169,220)(H,170,221)(H,172,218)(H,173,226)(H,174,205)(H,175,206)(H,176,243)(H,177,219)(H,178,224)(H,179,232)(H,180,240)(H,181,227)(H,182,233)(H,183,230)(H,184,222)(H,185,234)(H,186,238)(H,187,231)(H,188,223)(H,189,228)(H,190,239)(H,191,242)(H,192,241)(H,193,229)(H,194,235)(H,195,236)(H,196,244)(H,197,225)(H,198,237)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H4,164,165,167)/t81-,82-,83-,84-,85-,86+,87+,94-,96-,97?,98-,99-,100-,101-,102-,103-,104-,105-,106-,107+,108-,109-,110-,111-,112-,113-,114-,115-,125-,126-,127-,128-,129-/m0/s1
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| InChIKey |
ALYBBDJOOOGVPU-ZMEHXQAQSA-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
Protein ID: PT05688, Glucagon-like peptide 2 receptor