General Information of the Compound
| Compound ID |
CP0453774
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| Compound Name |
(3S)-3-[[(2S)-5-amino-2-[[(2S)-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-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]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]-4-sulfobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]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 |
C154H227N43O51S2
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| Molecular Weight |
3560.894
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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](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCS(O)(=O)=O)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)N[C@@H](Cc1cnc[nH]1)C(O)=O)[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/C154H227N43O51S2/c1-73(2)54-98(135(227)178-96(47-52-249-11)133(225)187-105(62-116(159)209)145(237)196-122(77(8)201)125(160)217)182-139(231)104(60-84-66-168-89-29-19-18-28-88(84)89)186-132(224)95(43-46-115(158)208)180-149(241)121(75(5)6)195-143(235)102(56-80-24-14-12-15-25-80)185-141(233)107(64-119(213)214)188-131(223)94(42-45-114(157)207)173-126(218)76(7)171-128(220)91(31-22-50-166-153(161)162)174-129(221)92(32-23-51-167-154(163)164)175-134(226)97(48-53-250(246,247)248)179-140(232)106(63-118(211)212)189-136(228)99(55-74(3)4)181-137(229)100(58-82-33-37-86(204)38-34-82)183-130(222)90(30-20-21-49-155)176-147(239)111(70-199)192-138(230)101(59-83-35-39-87(205)40-36-83)184-142(234)108(65-120(215)216)190-148(240)112(71-200)193-151(243)124(79(10)203)197-144(236)103(57-81-26-16-13-17-27-81)191-150(242)123(78(9)202)194-117(210)68-169-127(219)93(41-44-113(156)206)177-146(238)110(69-198)172-109(152(244)245)61-85-67-165-72-170-85/h12-19,24-29,33-40,66-67,72-79,90-112,121-124,168,172,198-205H,20-23,30-32,41-65,68-71,155H2,1-11H3,(H2,156,206)(H2,157,207)(H2,158,208)(H2,159,209)(H2,160,217)(H,165,170)(H,169,219)(H,171,220)(H,173,218)(H,174,221)(H,175,226)(H,176,239)(H,177,238)(H,178,227)(H,179,232)(H,180,241)(H,181,229)(H,182,231)(H,183,222)(H,184,234)(H,185,233)(H,186,224)(H,187,225)(H,188,223)(H,189,228)(H,190,240)(H,191,242)(H,192,230)(H,193,243)(H,194,210)(H,195,235)(H,196,237)(H,197,236)(H,211,212)(H,213,214)(H,215,216)(H,244,245)(H4,161,162,166)(H4,163,164,167)(H,246,247,248)/t76-,77+,78+,79+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,121-,122-,123-,124-/m0/s1
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| InChIKey |
JCYTXENLSNZETQ-GYVDXXNRSA-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