General Information of the Compound
| Compound ID |
CP0401948
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-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]-1,4-dioxobutan-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]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-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 |
C123H181N35O41S
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| Molecular Weight |
2838.072
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)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@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C123H181N35O41S/c1-13-58(7)97(120(197)154-79(43-88(126)163)111(188)144-73(100(128)177)40-65-49-133-69-29-22-21-28-67(65)69)156-116(193)77(39-64-26-19-16-20-27-64)146-114(191)83(47-95(173)174)150-105(182)70(30-23-34-132-123(129)130)141-102(179)61(10)137-101(178)60(9)138-108(185)74(36-56(3)4)145-112(189)78(42-87(125)162)149-115(192)84(48-96(175)176)151-109(186)75(37-57(5)6)153-121(198)98(59(8)14-2)157-122(199)99(62(11)161)158-117(194)80(44-89(127)164)148-107(184)72(33-35-200-12)143-106(183)71(31-32-92(167)168)142-113(190)82(46-94(171)172)152-119(196)86(54-160)155-110(187)76(38-63-24-17-15-18-25-63)147-118(195)85(53-159)140-91(166)52-135-104(181)81(45-93(169)170)139-90(165)51-134-103(180)68(124)41-66-50-131-55-136-66/h15-22,24-29,49-50,55-62,68,70-86,97-99,133,159-161H,13-14,23,30-48,51-54,124H2,1-12H3,(H2,125,162)(H2,126,163)(H2,127,164)(H2,128,177)(H,131,136)(H,134,180)(H,135,181)(H,137,178)(H,138,185)(H,139,165)(H,140,166)(H,141,179)(H,142,190)(H,143,183)(H,144,188)(H,145,189)(H,146,191)(H,147,195)(H,148,184)(H,149,192)(H,150,182)(H,151,186)(H,152,196)(H,153,198)(H,154,197)(H,155,187)(H,156,193)(H,157,199)(H,158,194)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H4,129,130,132)/t58-,59-,60-,61-,62+,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,97-,98-,99-/m0/s1
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| InChIKey |
WFNBRTBGTNUTNW-SCBFMZLMSA-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