General Information of the Compound
| Compound ID |
CP0478161
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| Compound Name |
(3S)-3-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C153H226N44O48S2
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| Molecular Weight |
3513.885
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O
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| InChI |
InChI=1S/C153H226N44O48S2/c1-72(2)51-96(133(227)176-95(46-50-247-10)132(226)184-103(59-115(159)210)143(237)196-121(75(7)202)124(160)218)179-137(231)102(57-82-63-168-88-28-18-17-27-86(82)88)183-131(225)94(42-45-114(158)209)177-149(243)120(74(5)6)195-141(235)100(53-78-23-13-11-14-24-78)182-138(232)104(60-117(212)213)185-130(224)93(41-44-113(157)208)175-148(242)111(70-246)193-129(223)91(31-22-49-167-153(163)164)171-127(221)90(30-21-48-166-152(161)162)173-146(240)109(68-200)191-140(234)106(62-119(216)217)186-134(228)97(52-73(3)4)178-135(229)98(55-80-32-36-84(205)37-33-80)180-128(222)89(29-19-20-47-154)172-145(239)108(67-199)190-136(230)99(56-81-34-38-85(206)39-35-81)181-139(233)105(61-118(214)215)187-147(241)110(69-201)192-151(245)123(77(9)204)197-142(236)101(54-79-25-15-12-16-26-79)188-150(244)122(76(8)203)194-116(211)65-169-126(220)92(40-43-112(156)207)174-144(238)107(66-198)189-125(219)87(155)58-83-64-165-71-170-83/h11-18,23-28,32-39,63-64,71-77,87,89-111,120-123,168,198-206,246H,19-22,29-31,40-62,65-70,154-155H2,1-10H3,(H2,156,207)(H2,157,208)(H2,158,209)(H2,159,210)(H2,160,218)(H,165,170)(H,169,220)(H,171,221)(H,172,239)(H,173,240)(H,174,238)(H,175,242)(H,176,227)(H,177,243)(H,178,229)(H,179,231)(H,180,222)(H,181,233)(H,182,232)(H,183,225)(H,184,226)(H,185,224)(H,186,228)(H,187,241)(H,188,244)(H,189,219)(H,190,230)(H,191,234)(H,192,245)(H,193,223)(H,194,211)(H,195,235)(H,196,237)(H,197,236)(H,212,213)(H,214,215)(H,216,217)(H4,161,162,166)(H4,163,164,167)/t75-,76-,77-,87+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,120+,121+,122+,123+/m1/s1
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| InChIKey |
AUFIRJBXWORFCH-CCJXBHPDSA-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: PT01473, Glucagon receptor
Protein ID: PT01356, Glucagon-like peptide 1 receptor