General Information of the Compound
| Compound ID |
CP0488927
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-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-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-[[(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-oxopentanoic acid
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| Structure |
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| Formula |
C154H228N42O48S
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| Molecular Weight |
3467.831
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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](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)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(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/C154H228N42O48S/c1-74(2)55-99(135(226)179-98(49-54-245-12)134(225)186-106(63-115(158)206)145(236)195-122(79(9)200)125(159)216)182-139(230)105(61-86-67-167-91-32-20-19-31-90(86)91)180-127(218)78(8)171-149(240)121(76(5)6)194-143(234)103(57-82-27-15-13-16-28-82)185-141(232)108(65-119(212)213)187-131(222)92(33-21-23-50-155)173-126(217)77(7)170-129(220)94(35-25-52-165-153(160)161)174-130(221)95(36-26-53-166-154(162)163)175-133(224)97(46-48-117(208)209)178-140(231)107(64-118(210)211)188-136(227)100(56-75(3)4)181-137(228)101(59-84-37-41-88(203)42-38-84)183-132(223)93(34-22-24-51-156)176-147(238)112(71-198)191-138(229)102(60-85-39-43-89(204)44-40-85)184-142(233)109(66-120(214)215)189-148(239)113(72-199)192-151(242)124(81(11)202)196-144(235)104(58-83-29-17-14-18-30-83)190-150(241)123(80(10)201)193-116(207)69-168-128(219)96(45-47-114(157)205)177-146(237)111(70-197)172-110(152(243)244)62-87-68-164-73-169-87/h13-20,27-32,37-44,67-68,73-81,92-113,121-124,167,172,197-204H,21-26,33-36,45-66,69-72,155-156H2,1-12H3,(H2,157,205)(H2,158,206)(H2,159,216)(H,164,169)(H,168,219)(H,170,220)(H,171,240)(H,173,217)(H,174,221)(H,175,224)(H,176,238)(H,177,237)(H,178,231)(H,179,226)(H,180,218)(H,181,228)(H,182,230)(H,183,223)(H,184,233)(H,185,232)(H,186,225)(H,187,222)(H,188,227)(H,189,239)(H,190,241)(H,191,229)(H,192,242)(H,193,207)(H,194,234)(H,195,236)(H,196,235)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,243,244)(H4,160,161,165)(H4,162,163,166)/t77-,78-,79+,80+,81+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,121-,122-,123-,124-/m0/s1
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| InChIKey |
SOWAJVGQOOZSQE-LQSCTVPUSA-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