General Information of the Compound
| Compound ID |
CP0493237
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| Compound Name |
(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-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-sulfanylpropanoyl]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 |
C153H226N44O47S2
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| Molecular Weight |
3497.886
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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](CS)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/C153H226N44O47S2/c1-72(2)52-97(134(227)177-96(47-51-246-11)133(226)185-104(60-115(159)209)144(237)196-121(76(8)201)124(160)217)180-138(231)103(58-83-64-168-89-29-19-18-28-87(83)89)184-132(225)95(43-46-114(158)208)178-149(242)120(74(5)6)195-142(235)101(54-79-24-14-12-15-25-79)183-139(232)105(61-117(211)212)186-131(224)94(42-45-113(157)207)172-125(218)75(7)171-128(221)91(31-22-49-166-152(161)162)173-129(222)92(32-23-50-167-153(163)164)175-148(241)111(70-245)193-141(234)107(63-119(215)216)187-135(228)98(53-73(3)4)179-136(229)99(56-81-33-37-85(204)38-34-81)181-130(223)90(30-20-21-48-154)174-146(239)109(68-199)191-137(230)100(57-82-35-39-86(205)40-36-82)182-140(233)106(62-118(213)214)188-147(240)110(69-200)192-151(244)123(78(10)203)197-143(236)102(55-80-26-16-13-17-27-80)189-150(243)122(77(9)202)194-116(210)66-169-127(220)93(41-44-112(156)206)176-145(238)108(67-198)190-126(219)88(155)59-84-65-165-71-170-84/h12-19,24-29,33-40,64-65,71-78,88,90-111,120-123,168,198-205,245H,20-23,30-32,41-63,66-70,154-155H2,1-11H3,(H2,156,206)(H2,157,207)(H2,158,208)(H2,159,209)(H2,160,217)(H,165,170)(H,169,220)(H,171,221)(H,172,218)(H,173,222)(H,174,239)(H,175,241)(H,176,238)(H,177,227)(H,178,242)(H,179,229)(H,180,231)(H,181,223)(H,182,233)(H,183,232)(H,184,225)(H,185,226)(H,186,224)(H,187,228)(H,188,240)(H,189,243)(H,190,219)(H,191,230)(H,192,244)(H,193,234)(H,194,210)(H,195,235)(H,196,237)(H,197,236)(H,211,212)(H,213,214)(H,215,216)(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 |
IIKGGMPNYXAPAR-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