General Information of the Compound
| Compound ID |
CP0492992
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| Compound Name |
(4S)-4-[[(2S)-6-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]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-[[(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]-5-oxopentanoic acid
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| Structure |
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| Formula |
C157H233N43O49S
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| Molecular Weight |
3538.91
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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](CCC(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/C157H233N43O49S/c1-76(2)58-102(139(232)183-101(52-57-250-11)138(231)191-109(66-118(162)211)148(241)199-125(80(8)204)128(163)221)186-143(236)108(64-87-69-171-92-31-19-18-30-91(87)92)190-136(229)98(45-49-117(161)210)184-152(245)124(78(5)6)198-146(239)106(60-83-26-14-12-15-27-83)188-137(230)100(47-51-121(215)216)181-132(225)93(32-20-22-53-158)176-129(222)79(7)174-131(224)95(34-24-55-169-156(164)165)177-133(226)96(35-25-56-170-157(166)167)178-135(228)99(46-50-120(213)214)182-144(237)110(67-122(217)218)192-140(233)103(59-77(3)4)185-141(234)104(62-85-36-40-89(207)41-37-85)187-134(227)94(33-21-23-54-159)179-150(243)114(73-202)195-142(235)105(63-86-38-42-90(208)43-39-86)189-145(238)111(68-123(219)220)193-151(244)115(74-203)196-154(247)127(82(10)206)200-147(240)107(61-84-28-16-13-17-29-84)194-153(246)126(81(9)205)197-119(212)71-172-130(223)97(44-48-116(160)209)180-149(242)113(72-201)175-112(155(248)249)65-88-70-168-75-173-88/h12-19,26-31,36-43,69-70,75-82,93-115,124-127,171,175,201-208H,20-25,32-35,44-68,71-74,158-159H2,1-11H3,(H2,160,209)(H2,161,210)(H2,162,211)(H2,163,221)(H,168,173)(H,172,223)(H,174,224)(H,176,222)(H,177,226)(H,178,228)(H,179,243)(H,180,242)(H,181,225)(H,182,237)(H,183,232)(H,184,245)(H,185,234)(H,186,236)(H,187,227)(H,188,230)(H,189,238)(H,190,229)(H,191,231)(H,192,233)(H,193,244)(H,194,246)(H,195,235)(H,196,247)(H,197,212)(H,198,239)(H,199,241)(H,200,240)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,248,249)(H4,164,165,169)(H4,166,167,170)/t79-,80+,81+,82+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,124-,125-,126-,127-/m0/s1
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| InChIKey |
YQPMBQJGRLPPGG-JNBKCADSSA-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