General Information of the Compound
| Compound ID |
CP0456683
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C143H223N37O44S2
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| Molecular Weight |
3228.706
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CS)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](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(N)=O
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| InChI |
InChI=1S/C143H223N37O44S2/c1-15-74(10)115(140(221)163-89(42-46-112(191)192)126(207)169-95(58-80-61-150-83-32-20-19-31-81(80)83)132(213)167-90(53-70(2)3)128(209)156-76(12)118(199)155-75(11)117(198)152-62-108(186)151-64-110(188)177-49-25-35-102(177)138(219)173-99(67-183)136(217)171-97(65-181)121(202)153-63-109(187)154-78(14)141(222)179-51-27-37-104(179)143(224)180-52-28-38-105(180)142(223)178-50-26-36-103(178)139(220)174-100(68-225)116(149)197)176-134(215)94(57-79-29-17-16-18-30-79)168-129(210)92(55-72(6)7)165-123(204)84(33-21-23-47-144)158-119(200)77(13)157-137(218)101(69-226)175-127(208)87(40-44-107(148)185)161-124(205)88(41-45-111(189)190)162-133(214)96(60-114(195)196)170-130(211)93(56-73(8)9)166-125(206)86(39-43-106(147)184)160-122(203)85(34-22-24-48-145)159-135(216)98(66-182)172-131(212)91(54-71(4)5)164-120(201)82(146)59-113(193)194/h16-20,29-32,61,70-78,82,84-105,115,150,181-183,225-226H,15,21-28,33-60,62-69,144-146H2,1-14H3,(H2,147,184)(H2,148,185)(H2,149,197)(H,151,186)(H,152,198)(H,153,202)(H,154,187)(H,155,199)(H,156,209)(H,157,218)(H,158,200)(H,159,216)(H,160,203)(H,161,205)(H,162,214)(H,163,221)(H,164,201)(H,165,204)(H,166,206)(H,167,213)(H,168,210)(H,169,207)(H,170,211)(H,171,217)(H,172,212)(H,173,219)(H,174,220)(H,175,208)(H,176,215)(H,189,190)(H,191,192)(H,193,194)(H,195,196)/t74-,75-,76-,77-,78-,82-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,115-/m0/s1
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| InChIKey |
UXWFCECUCFJATL-JYPKCNOYSA-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: PT02242, Gastric inhibitory polypeptide receptor
Protein ID: PT01473, Glucagon receptor
Protein ID: PT01356, Glucagon-like peptide 1 receptor