General Information of the Compound
| Compound ID |
CP0479799
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| Compound Name |
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(3R,9S,12S,15S)-9-(2-carboxyethyl)-15-(1H-imidazol-5-ylmethyl)-12-methyl-5,8,11,14,18-pentaoxo-1-thia-4,7,10,13,16-pentazacyclooctadecane-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-[[(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]-5-oxopentanoic acid
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| Structure |
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| Formula |
C152H227N41O46S
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| Molecular Weight |
3396.796
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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](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]1CSC(=O)CN[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N1)[C@@H](C)O)C(C)C)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/C152H227N41O46S/c1-16-78(10)123(150(238)171-82(14)128(216)180-105(59-87-62-161-91-35-24-23-34-90(87)91)139(227)182-101(55-75(4)5)140(228)190-121(76(6)7)148(236)179-93(36-25-27-51-153)130(218)164-65-113(201)172-92(38-29-53-160-152(157)158)129(217)163-64-112(156)200)192-141(229)103(56-84-30-19-17-20-31-84)183-135(223)98(46-50-118(208)209)178-134(222)94(37-26-28-52-154)175-126(214)80(12)168-125(213)79(11)169-133(221)97(43-47-111(155)199)173-114(202)66-165-132(220)96(45-49-117(206)207)177-137(225)100(54-74(2)3)181-138(226)102(58-86-39-41-89(198)42-40-86)184-144(232)107(69-194)187-146(234)109(71-196)188-149(237)122(77(8)9)191-143(231)106(61-119(210)211)186-145(233)108(70-195)189-151(239)124(83(15)197)193-142(230)104(57-85-32-21-18-22-33-85)185-147(235)110-72-240-120(212)68-162-99(60-88-63-159-73-167-88)136(224)170-81(13)127(215)176-95(44-48-116(204)205)131(219)166-67-115(203)174-110/h17-24,30-35,39-42,62-63,73-83,92-110,121-124,161-162,194-198H,16,25-29,36-38,43-61,64-72,153-154H2,1-15H3,(H2,155,199)(H2,156,200)(H,159,167)(H,163,217)(H,164,218)(H,165,220)(H,166,219)(H,168,213)(H,169,221)(H,170,224)(H,171,238)(H,172,201)(H,173,202)(H,174,203)(H,175,214)(H,176,215)(H,177,225)(H,178,222)(H,179,236)(H,180,216)(H,181,226)(H,182,227)(H,183,223)(H,184,232)(H,185,235)(H,186,233)(H,187,234)(H,188,237)(H,189,239)(H,190,228)(H,191,231)(H,192,229)(H,193,230)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H4,157,158,160)/t78-,79-,80-,81-,82-,83+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,121-,122-,123-,124-/m0/s1
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| InChIKey |
OHFCDCNSMZTRNV-FSNAXOAFSA-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