General Information of the Compound
| Compound ID |
CP0453773
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| Compound Name |
(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-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-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-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 |
C155H227N41O50S
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| Molecular Weight |
3496.825
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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](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)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/C155H227N41O50S/c1-74(2)55-99(137(228)178-98(50-54-247-11)136(227)186-106(63-117(161)208)147(238)195-124(78(8)200)127(162)218)181-141(232)105(61-85-67-167-90-30-19-18-29-89(85)90)185-135(226)96(44-48-116(160)207)179-151(242)123(76(5)6)194-145(236)103(57-81-25-14-12-15-26-81)184-143(234)108(65-121(214)215)187-131(222)91(31-20-22-51-156)172-128(219)77(7)170-130(221)93(33-24-53-166-155(163)164)173-133(224)95(43-47-115(159)206)176-134(225)97(45-49-119(210)211)177-142(233)107(64-120(212)213)188-138(229)100(56-75(3)4)180-139(230)101(59-83-34-38-87(203)39-35-83)182-132(223)92(32-21-23-52-157)174-149(240)112(71-198)191-140(231)102(60-84-36-40-88(204)41-37-84)183-144(235)109(66-122(216)217)189-150(241)113(72-199)192-153(244)126(80(10)202)196-146(237)104(58-82-27-16-13-17-28-82)190-152(243)125(79(9)201)193-118(209)69-168-129(220)94(42-46-114(158)205)175-148(239)111(70-197)171-110(154(245)246)62-86-68-165-73-169-86/h12-19,25-30,34-41,67-68,73-80,91-113,123-126,167,171,197-204H,20-24,31-33,42-66,69-72,156-157H2,1-11H3,(H2,158,205)(H2,159,206)(H2,160,207)(H2,161,208)(H2,162,218)(H,165,169)(H,168,220)(H,170,221)(H,172,219)(H,173,224)(H,174,240)(H,175,239)(H,176,225)(H,177,233)(H,178,228)(H,179,242)(H,180,230)(H,181,232)(H,182,223)(H,183,235)(H,184,234)(H,185,226)(H,186,227)(H,187,222)(H,188,229)(H,189,241)(H,190,243)(H,191,231)(H,192,244)(H,193,209)(H,194,236)(H,195,238)(H,196,237)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H,245,246)(H4,163,164,166)/t77-,78+,79+,80+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,123-,124-,125-,126-/m0/s1
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| InChIKey |
GUHMGKZLFBBLII-NWTQLBEJSA-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