General Information of the Compound
| Compound ID |
CP0453768
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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)-6-amino-1-(carboxymethylamino)-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 |
C152H222N36O48
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| Molecular Weight |
3321.652
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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](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C152H222N36O48/c1-14-78(8)123(149(232)165-81(11)128(211)174-107(63-88-67-159-93-34-22-21-33-92(88)93)139(222)176-102(58-76(4)5)142(225)186-122(77(6)7)148(231)173-94(35-23-26-54-153)129(212)161-70-121(207)208)187-143(226)105(59-84-29-17-15-18-30-84)178-135(218)100(49-53-118(201)202)171-132(215)95(36-24-27-55-154)167-127(210)80(10)163-126(209)79(9)164-131(214)98(47-51-115(157)197)170-134(217)99(48-52-117(199)200)172-140(223)108(65-119(203)204)180-136(219)101(57-75(2)3)175-137(220)103(61-86-38-42-90(194)43-39-86)177-133(216)96(37-25-28-56-155)168-146(229)112(72-190)183-138(221)104(62-87-40-44-91(195)45-41-87)179-141(224)109(66-120(205)206)181-147(230)113(73-191)184-151(234)125(83(13)193)188-144(227)106(60-85-31-19-16-20-32-85)182-150(233)124(82(12)192)185-116(198)69-160-130(213)97(46-50-114(156)196)169-145(228)111(71-189)166-110(152(235)236)64-89-68-158-74-162-89/h15-22,29-34,38-45,67-68,74-83,94-113,122-125,159,166,189-195H,14,23-28,35-37,46-66,69-73,153-155H2,1-13H3,(H2,156,196)(H2,157,197)(H,158,162)(H,160,213)(H,161,212)(H,163,209)(H,164,214)(H,165,232)(H,167,210)(H,168,229)(H,169,228)(H,170,217)(H,171,215)(H,172,223)(H,173,231)(H,174,211)(H,175,220)(H,176,222)(H,177,216)(H,178,218)(H,179,224)(H,180,219)(H,181,230)(H,182,233)(H,183,221)(H,184,234)(H,185,198)(H,186,225)(H,187,226)(H,188,227)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,235,236)/t78-,79-,80-,81-,82+,83+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,122-,123-,124-,125-/m0/s1
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| InChIKey |
GBXFOIBVTUWCEE-FXOIGMBDSA-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