General Information of the Compound
| Compound ID |
CP0453771
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| Compound Name |
(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[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]acetyl]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 |
C152H223N43O48S
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| Molecular Weight |
3452.776
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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)CNC(=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/C152H223N43O48S/c1-72(2)52-96(134(226)177-95(47-51-244-11)133(225)185-103(60-114(157)207)143(235)194-121(76(8)199)124(158)216)180-138(230)102(58-83-64-166-88-29-19-18-28-87(83)88)184-132(224)94(43-46-113(156)206)178-147(239)120(74(5)6)193-141(233)100(54-79-24-14-12-15-25-79)183-139(231)105(62-118(212)213)187-131(223)93(42-45-112(155)205)173-125(217)75(7)170-128(220)91(32-23-50-165-152(161)162)174-129(221)89(31-22-49-164-151(159)160)172-115(208)66-168-127(219)104(61-117(210)211)186-135(227)97(53-73(3)4)179-136(228)98(56-81-33-37-85(202)38-34-81)181-130(222)90(30-20-21-48-153)175-145(237)109(69-197)190-137(229)99(57-82-35-39-86(203)40-36-82)182-140(232)106(63-119(214)215)188-146(238)110(70-198)191-149(241)123(78(10)201)195-142(234)101(55-80-26-16-13-17-27-80)189-148(240)122(77(9)200)192-116(209)67-167-126(218)92(41-44-111(154)204)176-144(236)108(68-196)171-107(150(242)243)59-84-65-163-71-169-84/h12-19,24-29,33-40,64-65,71-78,89-110,120-123,166,171,196-203H,20-23,30-32,41-63,66-70,153H2,1-11H3,(H2,154,204)(H2,155,205)(H2,156,206)(H2,157,207)(H2,158,216)(H,163,169)(H,167,218)(H,168,219)(H,170,220)(H,172,208)(H,173,217)(H,174,221)(H,175,237)(H,176,236)(H,177,226)(H,178,239)(H,179,228)(H,180,230)(H,181,222)(H,182,232)(H,183,231)(H,184,224)(H,185,225)(H,186,227)(H,187,223)(H,188,238)(H,189,240)(H,190,229)(H,191,241)(H,192,209)(H,193,233)(H,194,235)(H,195,234)(H,210,211)(H,212,213)(H,214,215)(H,242,243)(H4,159,160,164)(H4,161,162,165)/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-,120-,121-,122-,123-/m0/s1
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| InChIKey |
ZYFBESCTCZYUFU-PKDGVDINSA-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