General Information of the Compound
| Compound ID |
CP0563342
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| Compound Name |
(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-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]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(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]-4-oxobutanoic acid
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| Structure |
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| Formula |
C150H219N41O48S2
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| Molecular Weight |
3428.775
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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](CS)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/C150H219N41O48S2/c1-70(2)49-94(131(221)170-93(45-48-241-11)130(220)178-101(57-113(156)204)141(231)190-119(74(8)196)122(157)212)173-135(225)100(55-81-61-162-87-28-19-18-27-85(81)87)177-129(219)92(41-44-112(155)203)171-147(237)118(72(5)6)189-139(229)98(51-77-23-14-12-15-24-77)176-136(226)102(58-115(206)207)179-128(218)91(40-43-111(154)202)166-123(213)73(7)165-126(216)89(30-22-47-161-150(158)159)168-146(236)109(68-240)187-145(235)107(66-194)185-138(228)104(60-117(210)211)180-132(222)95(50-71(3)4)172-133(223)96(53-79-31-35-83(199)36-32-79)174-127(217)88(29-20-21-46-151)167-143(233)106(65-193)184-134(224)97(54-80-33-37-84(200)38-34-80)175-137(227)103(59-116(208)209)181-144(234)108(67-195)186-149(239)121(76(10)198)191-140(230)99(52-78-25-16-13-17-26-78)182-148(238)120(75(9)197)188-114(205)63-163-125(215)90(39-42-110(153)201)169-142(232)105(64-192)183-124(214)86(152)56-82-62-160-69-164-82/h12-19,23-28,31-38,61-62,69-76,86,88-109,118-121,162,192-200,240H,20-22,29-30,39-60,63-68,151-152H2,1-11H3,(H2,153,201)(H2,154,202)(H2,155,203)(H2,156,204)(H2,157,212)(H,160,164)(H,163,215)(H,165,216)(H,166,213)(H,167,233)(H,168,236)(H,169,232)(H,170,221)(H,171,237)(H,172,223)(H,173,225)(H,174,217)(H,175,227)(H,176,226)(H,177,219)(H,178,220)(H,179,218)(H,180,222)(H,181,234)(H,182,238)(H,183,214)(H,184,224)(H,185,228)(H,186,239)(H,187,235)(H,188,205)(H,189,229)(H,190,231)(H,191,230)(H,206,207)(H,208,209)(H,210,211)(H4,158,159,161)/t73-,74+,75+,76+,86-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,118-,119-,120-,121-/m0/s1
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| InChIKey |
QHBYLWXOPTWBQE-GGEVAVOISA-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