General Information of the Compound
| Compound ID |
CP0478154
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| Compound Name |
(3S)-3-[[(2S)-5-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-[[(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-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-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-oxo-3-sulfanylpropan-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 |
C151H223N43O47S2
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| Molecular Weight |
3456.833
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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](CS)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](CO)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/C151H223N43O47S2/c1-71(2)50-95(131(223)174-94(45-49-243-11)130(222)181-102(58-113(156)206)141(233)193-119(75(8)199)122(157)214)176-135(227)101(56-82-62-165-88-29-19-18-28-86(82)88)180-146(238)110(69-242)190-147(239)118(73(5)6)192-139(231)99(52-78-24-14-12-15-25-78)179-136(228)103(59-115(208)209)182-129(221)93(42-44-112(155)205)169-123(215)74(7)168-126(218)90(31-22-47-163-150(158)159)170-127(219)91(32-23-48-164-151(160)161)172-144(236)108(67-197)188-138(230)105(61-117(212)213)183-132(224)96(51-72(3)4)175-133(225)97(54-80-33-37-84(202)38-34-80)177-128(220)89(30-20-21-46-152)171-143(235)107(66-196)187-134(226)98(55-81-35-39-85(203)40-36-81)178-137(229)104(60-116(210)211)184-145(237)109(68-198)189-149(241)121(77(10)201)194-140(232)100(53-79-26-16-13-17-27-79)185-148(240)120(76(9)200)191-114(207)64-166-125(217)92(41-43-111(154)204)173-142(234)106(65-195)186-124(216)87(153)57-83-63-162-70-167-83/h12-19,24-29,33-40,62-63,70-77,87,89-110,118-121,165,195-203,242H,20-23,30-32,41-61,64-69,152-153H2,1-11H3,(H2,154,204)(H2,155,205)(H2,156,206)(H2,157,214)(H,162,167)(H,166,217)(H,168,218)(H,169,215)(H,170,219)(H,171,235)(H,172,236)(H,173,234)(H,174,223)(H,175,225)(H,176,227)(H,177,220)(H,178,229)(H,179,228)(H,180,238)(H,181,222)(H,182,221)(H,183,224)(H,184,237)(H,185,240)(H,186,216)(H,187,226)(H,188,230)(H,189,241)(H,190,239)(H,191,207)(H,192,231)(H,193,233)(H,194,232)(H,208,209)(H,210,211)(H,212,213)(H4,158,159,163)(H4,160,161,164)/t74-,75+,76+,77+,87-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,118-,119-,120-,121-/m0/s1
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| InChIKey |
XOLKPQSYNSQRIR-HMAHTJNOSA-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