General Information of the Compound
| Compound ID |
CP0453767
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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]-3-carboxypropanoyl]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 |
C154H225N43O50S
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| Molecular Weight |
3510.812
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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](CC(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/C154H225N43O50S/c1-72(2)52-96(134(228)178-95(47-51-248-11)133(227)186-103(60-115(159)209)145(239)196-122(76(8)201)125(160)219)181-138(232)102(58-83-65-168-88-29-19-18-28-87(83)88)185-132(226)94(43-46-114(158)208)179-149(243)121(74(5)6)195-143(237)100(54-79-24-14-12-15-25-79)184-140(234)105(62-118(213)214)187-131(225)93(42-45-113(157)207)173-126(220)75(7)171-128(222)90(31-22-49-166-153(161)162)174-129(223)91(32-23-50-167-154(163)164)175-139(233)104(61-117(211)212)189-142(236)106(63-119(215)216)188-135(229)97(53-73(3)4)180-136(230)98(56-81-33-37-85(204)38-34-81)182-130(224)89(30-20-21-48-155)176-147(241)110(69-199)192-137(231)99(57-82-35-39-86(205)40-36-82)183-141(235)107(64-120(217)218)190-148(242)111(70-200)193-151(245)124(78(10)203)197-144(238)101(55-80-26-16-13-17-27-80)191-150(244)123(77(9)202)194-116(210)67-169-127(221)92(41-44-112(156)206)177-146(240)109(68-198)172-108(152(246)247)59-84-66-165-71-170-84/h12-19,24-29,33-40,65-66,71-78,89-111,121-124,168,172,198-205H,20-23,30-32,41-64,67-70,155H2,1-11H3,(H2,156,206)(H2,157,207)(H2,158,208)(H2,159,209)(H2,160,219)(H,165,170)(H,169,221)(H,171,222)(H,173,220)(H,174,223)(H,175,233)(H,176,241)(H,177,240)(H,178,228)(H,179,243)(H,180,230)(H,181,232)(H,182,224)(H,183,235)(H,184,234)(H,185,226)(H,186,227)(H,187,225)(H,188,229)(H,189,236)(H,190,242)(H,191,244)(H,192,231)(H,193,245)(H,194,210)(H,195,237)(H,196,239)(H,197,238)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,246,247)(H4,161,162,166)(H4,163,164,167)/t75-,76+,77+,78+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,121-,122-,123-,124-/m0/s1
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| InChIKey |
CRBHCYKHXAQABT-PTMFJEHRSA-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