General Information of the Compound
| Compound ID |
CP0457775
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| Compound Name |
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,5S,8S,11S,19S)-11-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-(carboxymethyl)-2-(hydroxymethyl)-3,6,9,13,20-pentaoxo-8-propan-2-yl-1,4,7,10,14-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C154H232N42O45
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| Molecular Weight |
3391.799
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| Canonical SMILES |
CC[C@H](C)[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](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C154H232N42O45/c1-16-80(10)125(152(240)174-84(14)130(218)183-108(63-89-67-165-94-37-24-23-36-92(89)94)143(231)185-104(59-77(4)5)145(233)194-123(78(6)7)150(238)182-96(38-25-28-54-155)133(221)167-70-116(204)175-95(41-31-57-164-154(160)161)132(220)166-69-114(159)202)196-146(234)107(61-87-34-21-18-22-35-87)186-139(227)102(49-53-121(211)212)181-137(225)97(39-26-29-55-156)177-128(216)82(12)171-127(215)81(11)173-136(224)101(46-50-113(158)201)176-117(205)71-168-135(223)100(48-52-120(209)210)180-140(228)103(58-76(2)3)184-142(230)105(62-88-42-44-91(200)45-43-88)187-148(236)112(74-198)192-144(232)109-65-115(203)163-56-30-27-40-98(138(226)191-111(73-197)149(237)188-110(66-122(213)214)147(235)195-124(79(8)9)151(239)190-109)179-141(229)106(60-86-32-19-17-20-33-86)189-153(241)126(85(15)199)193-118(206)72-169-134(222)99(47-51-119(207)208)178-129(217)83(13)172-131(219)93(157)64-90-68-162-75-170-90/h17-24,32-37,42-45,67-68,75-85,93,95-112,123-126,165,197-200H,16,25-31,38-41,46-66,69-74,155-157H2,1-15H3,(H2,158,201)(H2,159,202)(H,162,170)(H,163,203)(H,166,220)(H,167,221)(H,168,223)(H,169,222)(H,171,215)(H,172,219)(H,173,224)(H,174,240)(H,175,204)(H,176,205)(H,177,216)(H,178,217)(H,179,229)(H,180,228)(H,181,225)(H,182,238)(H,183,218)(H,184,230)(H,185,231)(H,186,227)(H,187,236)(H,188,237)(H,189,241)(H,190,239)(H,191,226)(H,192,232)(H,193,206)(H,194,233)(H,195,235)(H,196,234)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H4,160,161,164)/t80-,81-,82-,83-,84-,85+,93-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,123-,124-,125-,126-/m0/s1
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| InChIKey |
ZRECLGSRJGWTGF-PVGXVSIXSA-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: PT01356, Glucagon-like peptide 1 receptor