General Information of the Compound
| Compound ID |
CP0453769
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| Compound Name |
(3S)-3-[[(2S)-6-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]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]hexanoyl]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 |
C154H229N43O48S
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| Molecular Weight |
3482.846
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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](CCCCN)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](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)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/C154H229N43O48S/c1-74(2)54-98(134(226)178-97(48-53-246-11)133(225)186-105(62-116(159)209)144(236)196-122(78(8)202)125(160)217)181-138(230)104(60-85-66-168-90-31-19-18-30-89(85)90)185-132(224)96(45-47-115(158)208)179-149(241)121(76(5)6)195-142(234)102(56-81-26-14-12-15-27-81)184-139(231)106(63-118(211)212)187-130(222)91(32-20-22-49-155)173-126(218)77(7)171-128(220)93(34-24-51-166-153(161)162)174-129(221)94(35-25-52-167-154(163)164)176-147(239)112(71-200)192-141(233)108(65-120(215)216)188-135(227)99(55-75(3)4)180-136(228)100(58-83-36-40-87(205)41-37-83)182-131(223)92(33-21-23-50-156)175-146(238)111(70-199)191-137(229)101(59-84-38-42-88(206)43-39-84)183-140(232)107(64-119(213)214)189-148(240)113(72-201)193-151(243)124(80(10)204)197-143(235)103(57-82-28-16-13-17-29-82)190-150(242)123(79(9)203)194-117(210)68-169-127(219)95(44-46-114(157)207)177-145(237)110(69-198)172-109(152(244)245)61-86-67-165-73-170-86/h12-19,26-31,36-43,66-67,73-80,91-113,121-124,168,172,198-206H,20-25,32-35,44-65,68-72,155-156H2,1-11H3,(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,175,238)(H,176,239)(H,177,237)(H,178,226)(H,179,241)(H,180,228)(H,181,230)(H,182,223)(H,183,232)(H,184,231)(H,185,224)(H,186,225)(H,187,222)(H,188,227)(H,189,240)(H,190,242)(H,191,229)(H,192,233)(H,193,243)(H,194,210)(H,195,234)(H,196,236)(H,197,235)(H,211,212)(H,213,214)(H,215,216)(H,244,245)(H4,161,162,166)(H4,163,164,167)/t77-,78+,79+,80+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,121-,122-,123-,124-/m0/s1
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| InChIKey |
NJVPKIASWUXHMT-VDVNGBFJSA-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