General Information of the Compound
| Compound ID |
CP0409571
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| Compound Name |
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11S,20S)-11-[[(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]carbamoyl]-8-(2-carboxyethyl)-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicos-20-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-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 |
C157H238N42O46
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| Molecular Weight |
3449.879
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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)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[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@@H](C)O)C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)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/C157H238N42O46/c1-17-81(10)126(154(243)176-85(14)132(221)186-111(66-91-69-168-96-38-25-24-37-94(91)96)145(234)188-107(62-78(4)5)146(235)196-124(79(6)7)152(241)185-98(39-26-29-57-158)135(224)170-72-118(208)177-97(42-32-60-167-157(163)164)134(223)169-71-116(162)206)198-147(236)109(63-88-33-20-18-21-34-88)190-142(231)105(51-56-122(214)215)183-138(227)99(40-27-30-58-159)178-130(219)83(12)173-129(218)82(11)175-137(226)102(47-52-115(161)205)181-140(229)103-48-53-117(207)166-59-31-28-41-100(139(228)189-108(65-90-43-45-93(204)46-44-90)144(233)187-106(61-77(2)3)143(232)184-104(141(230)182-103)50-55-121(212)213)180-150(239)113(74-200)193-153(242)125(80(8)9)197-149(238)112(68-123(216)217)191-151(240)114(75-201)194-156(245)128(87(16)203)199-148(237)110(64-89-35-22-19-23-36-89)192-155(244)127(86(15)202)195-119(209)73-171-136(225)101(49-54-120(210)211)179-131(220)84(13)174-133(222)95(160)67-92-70-165-76-172-92/h18-25,33-38,43-46,69-70,76-87,95,97-114,124-128,168,200-204H,17,26-32,39-42,47-68,71-75,158-160H2,1-16H3,(H2,161,205)(H2,162,206)(H,165,172)(H,166,207)(H,169,223)(H,170,224)(H,171,225)(H,173,218)(H,174,222)(H,175,226)(H,176,243)(H,177,208)(H,178,219)(H,179,220)(H,180,239)(H,181,229)(H,182,230)(H,183,227)(H,184,232)(H,185,241)(H,186,221)(H,187,233)(H,188,234)(H,189,228)(H,190,231)(H,191,240)(H,192,244)(H,193,242)(H,194,245)(H,195,209)(H,196,235)(H,197,238)(H,198,236)(H,199,237)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H4,163,164,167)/t81-,82-,83-,84-,85-,86+,87+,95-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,124-,125-,126-,127-,128-/m0/s1
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| InChIKey |
BAPWFNCUURPDRD-HBZIHMIASA-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