General Information of the Compound
| Compound ID |
CP0453772
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(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]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(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]-5-oxopentanoic acid
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| Structure |
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| Formula |
C156H231N43O49S
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| Molecular Weight |
3524.883
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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](CCC(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/C156H231N43O49S/c1-75(2)56-100(137(230)181-99(50-55-249-11)136(229)189-107(64-117(161)210)147(240)198-124(79(8)203)127(162)220)184-141(234)106(62-86-68-170-91-31-19-18-30-90(86)91)188-135(228)97(45-48-116(160)209)182-151(244)123(77(5)6)197-145(238)104(58-82-26-14-12-15-27-82)187-143(236)109(66-121(216)217)190-132(225)92(32-20-22-51-157)175-128(221)78(7)173-130(223)94(34-24-53-168-155(163)164)176-131(224)95(35-25-54-169-156(165)166)177-134(227)98(46-49-119(212)213)180-142(235)108(65-120(214)215)191-138(231)101(57-76(3)4)183-139(232)102(60-84-36-40-88(206)41-37-84)185-133(226)93(33-21-23-52-158)178-149(242)113(72-201)194-140(233)103(61-85-38-42-89(207)43-39-85)186-144(237)110(67-122(218)219)192-150(243)114(73-202)195-153(246)126(81(10)205)199-146(239)105(59-83-28-16-13-17-29-83)193-152(245)125(80(9)204)196-118(211)70-171-129(222)96(44-47-115(159)208)179-148(241)112(71-200)174-111(154(247)248)63-87-69-167-74-172-87/h12-19,26-31,36-43,68-69,74-81,92-114,123-126,170,174,200-207H,20-25,32-35,44-67,70-73,157-158H2,1-11H3,(H2,159,208)(H2,160,209)(H2,161,210)(H2,162,220)(H,167,172)(H,171,222)(H,173,223)(H,175,221)(H,176,224)(H,177,227)(H,178,242)(H,179,241)(H,180,235)(H,181,230)(H,182,244)(H,183,232)(H,184,234)(H,185,226)(H,186,237)(H,187,236)(H,188,228)(H,189,229)(H,190,225)(H,191,231)(H,192,243)(H,193,245)(H,194,233)(H,195,246)(H,196,211)(H,197,238)(H,198,240)(H,199,239)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H,247,248)(H4,163,164,168)(H4,165,166,169)/t78-,79+,80+,81+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,123-,124-,125-,126-/m0/s1
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| InChIKey |
TZINFQITULVHTD-YXJZVSHCSA-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