General Information of the Compound
| Compound ID |
CP0417160
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| Compound Name |
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,5S,8S,11S,19S)-11-[[(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]carbamoyl]-2-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,13,20-pentaoxo-5-propan-2-yl-1,4,7,10,14-pentazacycloicos-19-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 |
C155H234N42O45
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| Molecular Weight |
3405.826
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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]1CC(=O)NCCCC[C@H](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(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)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/C155H234N42O45/c1-17-80(10)125(152(240)175-84(14)131(219)184-109(64-90-68-166-95-38-25-24-37-93(90)95)143(231)186-105(60-77(4)5)145(233)194-123(78(6)7)150(238)182-97(39-26-29-55-156)134(222)168-71-116(205)176-96(42-32-58-165-155(161)162)133(221)167-70-114(160)203)196-146(234)107(61-87-33-20-18-21-34-87)187-140(228)103(50-54-121(212)213)181-138(226)98(40-27-30-56-157)178-129(217)82(12)172-128(216)81(11)174-137(225)102(47-51-113(159)202)177-117(206)72-169-136(224)101(49-53-120(210)211)180-141(229)104(59-76(2)3)185-142(230)106(63-89-43-45-92(201)46-44-89)188-144(232)110-66-115(204)164-57-31-28-41-99(139(227)190-111(67-122(214)215)148(236)195-124(79(8)9)151(239)192-112(74-198)149(237)189-110)183-154(242)127(86(16)200)197-147(235)108(62-88-35-22-19-23-36-88)191-153(241)126(85(15)199)193-118(207)73-170-135(223)100(48-52-119(208)209)179-130(218)83(13)173-132(220)94(158)65-91-69-163-75-171-91/h18-25,33-38,43-46,68-69,75-86,94,96-112,123-127,166,198-201H,17,26-32,39-42,47-67,70-74,156-158H2,1-16H3,(H2,159,202)(H2,160,203)(H,163,171)(H,164,204)(H,167,221)(H,168,222)(H,169,224)(H,170,223)(H,172,216)(H,173,220)(H,174,225)(H,175,240)(H,176,205)(H,177,206)(H,178,217)(H,179,218)(H,180,229)(H,181,226)(H,182,238)(H,183,242)(H,184,219)(H,185,230)(H,186,231)(H,187,228)(H,188,232)(H,189,237)(H,190,227)(H,191,241)(H,192,239)(H,193,207)(H,194,233)(H,195,236)(H,196,234)(H,197,235)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H4,161,162,165)/t80-,81-,82-,83-,84-,85+,86+,94-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,123-,124-,125-,126-,127-/m0/s1
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| InChIKey |
BKFQDAVJMSEUIH-HJISEORXSA-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
Protein ID: PT06275, Glucagon-like peptide 1 receptor