General Information of the Compound
| Compound ID |
CP0492989
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| Compound Name |
(4S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(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]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-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]-6-oxohexanoic acid
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| Structure |
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| Formula |
C156H229N43O50S
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| Molecular Weight |
3538.866
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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[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/C156H229N43O50S/c1-74(2)54-99(138(232)181-98(49-53-250-11)136(230)189-106(63-117(161)211)147(241)198-125(78(8)203)128(162)222)184-142(236)105(60-85-67-170-91-29-19-18-28-90(85)91)188-135(229)97(44-47-116(160)210)182-151(245)124(76(5)6)197-145(239)103(56-81-24-14-12-15-25-81)187-143(237)108(65-122(218)219)190-134(228)96(43-46-115(159)209)177-129(223)77(7)173-131(225)94(32-23-52-169-156(165)166)178-132(226)92(31-22-51-168-155(163)164)176-118(212)62-86(37-48-120(214)215)174-137(231)107(64-121(216)217)191-139(233)100(55-75(3)4)183-140(234)101(58-83-33-38-88(206)39-34-83)185-133(227)93(30-20-21-50-157)179-149(243)112(71-201)194-141(235)102(59-84-35-40-89(207)41-36-84)186-144(238)109(66-123(220)221)192-150(244)113(72-202)195-153(247)127(80(10)205)199-146(240)104(57-82-26-16-13-17-27-82)193-152(246)126(79(9)204)196-119(213)69-171-130(224)95(42-45-114(158)208)180-148(242)111(70-200)175-110(154(248)249)61-87-68-167-73-172-87/h12-19,24-29,33-36,38-41,67-68,73-80,86,92-113,124-127,170,175,200-207H,20-23,30-32,37,42-66,69-72,157H2,1-11H3,(H2,158,208)(H2,159,209)(H2,160,210)(H2,161,211)(H2,162,222)(H,167,172)(H,171,224)(H,173,225)(H,174,231)(H,176,212)(H,177,223)(H,178,226)(H,179,243)(H,180,242)(H,181,232)(H,182,245)(H,183,234)(H,184,236)(H,185,227)(H,186,238)(H,187,237)(H,188,229)(H,189,230)(H,190,228)(H,191,233)(H,192,244)(H,193,246)(H,194,235)(H,195,247)(H,196,213)(H,197,239)(H,198,241)(H,199,240)(H,214,215)(H,216,217)(H,218,219)(H,220,221)(H,248,249)(H4,163,164,168)(H4,165,166,169)/t77-,78+,79+,80+,86-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,124-,125-,126-,127-/m0/s1
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| InChIKey |
DFMHJIUHWJFNMK-LIQDNVKHSA-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