General Information of the Compound
| Compound ID |
CP0479229
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| Compound Name |
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]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)-4-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-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 |
C152H220N36O50S
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| Molecular Weight |
3383.701
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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](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)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(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc1cnc[nH]1)C(O)=O)[C@@H](C)O)[C@@H](C)O)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](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
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| InChI |
InChI=1S/C152H220N36O50S/c1-14-75(6)121(148(232)164-78(9)127(211)173-105(61-86-66-159-91-32-22-21-31-90(86)91)139(223)175-99(55-73(2)3)135(219)172-98(51-54-239-13)134(218)179-106(63-115(157)199)144(228)188-124(81(12)194)152(237)238)186-142(226)103(57-82-27-17-15-18-28-82)177-133(217)97(46-50-118(203)204)170-130(214)92(33-23-25-52-153)166-126(210)77(8)162-125(209)76(7)163-129(213)95(44-48-114(156)198)169-132(216)96(45-49-117(201)202)171-140(224)107(64-119(205)206)180-136(220)100(56-74(4)5)174-137(221)101(59-84-35-39-88(195)40-36-84)176-131(215)93(34-24-26-53-154)167-146(230)111(70-190)183-138(222)102(60-85-37-41-89(196)42-38-85)178-141(225)108(65-120(207)208)181-147(231)112(71-191)184-150(234)123(80(11)193)187-143(227)104(58-83-29-19-16-20-30-83)182-149(233)122(79(10)192)185-116(200)68-160-128(212)94(43-47-113(155)197)168-145(229)110(69-189)165-109(151(235)236)62-87-67-158-72-161-87/h15-22,27-32,35-42,66-67,72-81,92-112,121-124,159,165,189-196H,14,23-26,33-34,43-65,68-71,153-154H2,1-13H3,(H2,155,197)(H2,156,198)(H2,157,199)(H,158,161)(H,160,212)(H,162,209)(H,163,213)(H,164,232)(H,166,210)(H,167,230)(H,168,229)(H,169,216)(H,170,214)(H,171,224)(H,172,219)(H,173,211)(H,174,221)(H,175,223)(H,176,215)(H,177,217)(H,178,225)(H,179,218)(H,180,220)(H,181,231)(H,182,233)(H,183,222)(H,184,234)(H,185,200)(H,186,226)(H,187,227)(H,188,228)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,235,236)(H,237,238)/t75-,76-,77-,78-,79+,80+,81+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,121-,122-,123-,124-/m0/s1
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| InChIKey |
NQWYONWDYLYGMF-JTMHDFCASA-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: PT01473, Glucagon receptor
Protein ID: PT01356, Glucagon-like peptide 1 receptor