General Information of the Compound
| Compound ID |
CP0493453
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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)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,5S,8S,11S,19S)-11-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2-(1H-indol-3-ylmethyl)-5-(2-methylpropyl)-3,6,9,13,20-pentaoxo-8-propan-2-yl-1,4,7,10,14-pentazacycloicos-19-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]-1-oxopropan-2-yl]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]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 |
C153H229N41O47
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| Molecular Weight |
3394.755
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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](C)NC(=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](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](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C153H229N41O47/c1-17-77(10)122(150(239)178-95-38-27-29-53-161-113(203)62-106(132(221)166-67-114(204)172-93(39-30-54-162-153(158)159)130(219)164-66-112(157)202)186-148(237)120(75(6)7)191-141(230)101(56-74(4)5)180-140(229)105(183-136(95)225)60-87-64-163-92-36-25-24-35-90(87)92)193-142(231)103(57-84-31-20-18-21-32-84)181-137(226)99(47-51-118(210)211)176-135(224)94(37-26-28-52-154)173-126(215)79(12)168-125(214)78(11)170-133(222)97(44-48-111(156)201)175-128(217)81(14)171-134(223)98(46-50-117(208)209)177-138(227)100(55-73(2)3)179-139(228)102(59-86-40-42-89(200)43-41-86)182-145(234)108(69-195)187-147(236)110(71-197)188-149(238)121(76(8)9)192-144(233)107(63-119(212)213)184-146(235)109(70-196)189-152(241)124(83(16)199)194-143(232)104(58-85-33-22-19-23-34-85)185-151(240)123(82(15)198)190-115(205)68-165-131(220)96(45-49-116(206)207)174-127(216)80(13)169-129(218)91(155)61-88-65-160-72-167-88/h18-25,31-36,40-43,64-65,72-83,91,93-110,120-124,163,195-200H,17,26-30,37-39,44-63,66-71,154-155H2,1-16H3,(H2,156,201)(H2,157,202)(H,160,167)(H,161,203)(H,164,219)(H,165,220)(H,166,221)(H,168,214)(H,169,218)(H,170,222)(H,171,223)(H,172,204)(H,173,215)(H,174,216)(H,175,217)(H,176,224)(H,177,227)(H,178,239)(H,179,228)(H,180,229)(H,181,226)(H,182,234)(H,183,225)(H,184,235)(H,185,240)(H,186,237)(H,187,236)(H,188,238)(H,189,241)(H,190,205)(H,191,230)(H,192,233)(H,193,231)(H,194,232)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H4,158,159,162)/t77-,78-,79-,80-,81-,82+,83+,91-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,120-,121-,122-,123-,124-/m0/s1
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| InChIKey |
AZXQFCWZIWBGGA-CYVQWCFPSA-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