General Information of the Compound
| Compound ID |
CP0541368
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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-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]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-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 |
C153H226N44O48S
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| Molecular Weight |
3481.818
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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](CCCNC(N)=N)NC(=O)[C@H](CCCNC(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)NC(=O)[C@@H](N)Cc1cnc[nH]1)[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/C153H226N44O48S/c1-72(2)52-97(134(228)177-96(47-51-246-11)133(227)185-104(60-115(159)210)144(238)196-121(76(8)202)124(160)218)180-138(232)103(58-83-64-168-89-29-19-18-28-87(83)89)184-132(226)95(43-46-114(158)209)178-149(243)120(74(5)6)195-142(236)101(54-79-24-14-12-15-25-79)183-139(233)105(61-117(212)213)186-131(225)94(42-45-113(157)208)172-125(219)75(7)171-128(222)91(31-22-49-166-152(161)162)173-129(223)92(32-23-50-167-153(163)164)175-147(241)110(69-200)192-141(235)107(63-119(216)217)187-135(229)98(53-73(3)4)179-136(230)99(56-81-33-37-85(205)38-34-81)181-130(224)90(30-20-21-48-154)174-146(240)109(68-199)191-137(231)100(57-82-35-39-86(206)40-36-82)182-140(234)106(62-118(214)215)188-148(242)111(70-201)193-151(245)123(78(10)204)197-143(237)102(55-80-26-16-13-17-27-80)189-150(244)122(77(9)203)194-116(211)66-169-127(221)93(41-44-112(156)207)176-145(239)108(67-198)190-126(220)88(155)59-84-65-165-71-170-84/h12-19,24-29,33-40,64-65,71-78,88,90-111,120-123,168,198-206H,20-23,30-32,41-63,66-70,154-155H2,1-11H3,(H2,156,207)(H2,157,208)(H2,158,209)(H2,159,210)(H2,160,218)(H,165,170)(H,169,221)(H,171,222)(H,172,219)(H,173,223)(H,174,240)(H,175,241)(H,176,239)(H,177,228)(H,178,243)(H,179,230)(H,180,232)(H,181,224)(H,182,234)(H,183,233)(H,184,226)(H,185,227)(H,186,225)(H,187,229)(H,188,242)(H,189,244)(H,190,220)(H,191,231)(H,192,235)(H,193,245)(H,194,211)(H,195,236)(H,196,238)(H,197,237)(H,212,213)(H,214,215)(H,216,217)(H4,161,162,166)(H4,163,164,167)/t75-,76+,77+,78+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-/m0/s1
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| InChIKey |
JWRMIUMMECYEMM-ZLPAWPGGSA-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