General Information of the Compound
| Compound ID |
CP0472266
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| Compound Name |
(4S)-5-[[1-[[(2R)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C156H238N40O46S
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| Molecular Weight |
3441.921
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| Canonical SMILES |
CCCCC(NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1cccs1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C156H238N40O46S/c1-20-24-43-95(176-135(222)98(48-50-118(205)206)177-143(230)109(65-120(209)210)188-150(237)113(73-198)191-140(227)103(58-86-37-27-25-28-38-86)183-149(236)112(72-197)173-117(204)71-168-132(219)108(64-119(207)208)172-116(203)70-167-131(218)92(158)61-89-69-164-74-169-89)133(220)185-106(62-90-41-36-53-243-90)148(235)196-127(85(19)200)155(242)194-125(81(15)23-4)153(240)189-101(56-77(9)10)139(226)187-111(67-122(213)214)144(231)180-100(55-76(7)8)138(225)179-99(54-75(5)6)137(224)171-82(16)129(216)170-83(17)130(217)175-96(46-35-52-165-156(162)163)134(221)186-110(66-121(211)212)145(232)182-104(59-87-39-29-26-30-40-87)147(234)193-124(80(14)22-3)152(239)190-107(63-115(160)202)142(229)184-105(60-88-68-166-93-44-32-31-42-91(88)93)141(228)181-102(57-78(11)12)146(233)192-123(79(13)21-2)151(238)178-97(47-49-114(159)201)136(223)195-126(84(18)199)154(241)174-94(128(161)215)45-33-34-51-157/h25-32,36-42,44,53,68-69,74-85,92,94-113,123-127,166,197-200H,20-24,33-35,43,45-52,54-67,70-73,157-158H2,1-19H3,(H2,159,201)(H2,160,202)(H2,161,215)(H,164,169)(H,167,218)(H,168,219)(H,170,216)(H,171,224)(H,172,203)(H,173,204)(H,174,241)(H,175,217)(H,176,222)(H,177,230)(H,178,238)(H,179,225)(H,180,231)(H,181,228)(H,182,232)(H,183,236)(H,184,229)(H,185,220)(H,186,221)(H,187,226)(H,188,237)(H,189,240)(H,190,239)(H,191,227)(H,192,233)(H,193,234)(H,194,242)(H,195,223)(H,196,235)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H4,162,163,165)/t79-,80-,81-,82-,83-,84+,85+,92-,94-,95?,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106+,107-,108-,109-,110-,111-,112-,113-,123-,124-,125-,126-,127-/m0/s1
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| InChIKey |
NJXRSLUZDPCWSB-VRGIQHTISA-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: PT05688, Glucagon-like peptide 2 receptor