General Information of the Compound
| Compound ID |
CP0493000
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| Compound Name |
(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-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]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]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 |
C155H228N44O49S
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| Molecular Weight |
3523.855
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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](CCC(N)=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/C155H228N44O49S/c1-73(2)54-98(136(230)181-97(49-53-249-11)135(229)189-105(62-117(161)212)146(240)198-123(77(8)203)126(162)220)184-140(234)104(60-84-66-170-89-29-19-18-28-88(84)89)188-134(228)96(44-48-116(160)211)182-150(244)122(75(5)6)197-144(238)102(56-80-24-14-12-15-25-80)187-142(236)107(64-120(216)217)190-133(227)94(42-46-114(158)209)175-127(221)76(7)173-129(223)91(31-22-51-168-154(163)164)176-130(224)92(32-23-52-169-155(165)166)177-132(226)95(43-47-115(159)210)180-141(235)106(63-119(214)215)191-137(231)99(55-74(3)4)183-138(232)100(58-82-33-37-86(206)38-34-82)185-131(225)90(30-20-21-50-156)178-148(242)111(70-201)194-139(233)101(59-83-35-39-87(207)40-36-83)186-143(237)108(65-121(218)219)192-149(243)112(71-202)195-152(246)125(79(10)205)199-145(239)103(57-81-26-16-13-17-27-81)193-151(245)124(78(9)204)196-118(213)68-171-128(222)93(41-45-113(157)208)179-147(241)110(69-200)174-109(153(247)248)61-85-67-167-72-172-85/h12-19,24-29,33-40,66-67,72-79,90-112,122-125,170,174,200-207H,20-23,30-32,41-65,68-71,156H2,1-11H3,(H2,157,208)(H2,158,209)(H2,159,210)(H2,160,211)(H2,161,212)(H2,162,220)(H,167,172)(H,171,222)(H,173,223)(H,175,221)(H,176,224)(H,177,226)(H,178,242)(H,179,241)(H,180,235)(H,181,230)(H,182,244)(H,183,232)(H,184,234)(H,185,225)(H,186,237)(H,187,236)(H,188,228)(H,189,229)(H,190,227)(H,191,231)(H,192,243)(H,193,245)(H,194,233)(H,195,246)(H,196,213)(H,197,238)(H,198,240)(H,199,239)(H,214,215)(H,216,217)(H,218,219)(H,247,248)(H4,163,164,168)(H4,165,166,169)/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-,122-,123-,124-,125-/m0/s1
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| InChIKey |
VCPSGJGWQYJYOO-HMYWJLJYSA-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