General Information of the Compound
| Compound ID |
CP0494030
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| Compound Name |
(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C85H130N16O17
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| Molecular Weight |
1648.07
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(O)=O
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| InChI |
InChI=1S/C85H130N16O17/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-32-74(104)91-42-45-116-47-49-118-51-50-117-48-46-115-44-39-75(105)94-68(55-60-34-37-64(102)38-35-60)78(108)99-70(56-61-33-36-62-27-20-21-28-63(62)53-61)80(110)97-67(52-58(2)3)77(107)98-69(54-59-25-17-16-18-26-59)79(109)96-66(30-23-41-93-85(89)90)82(112)101-43-24-31-72(101)81(111)95-65(29-22-40-92-84(87)88)76(106)100-71(83(113)114)57-73(86)103/h16-18,20-21,25-28,33-38,53,58,65-72,102H,4-15,19,22-24,29-32,39-52,54-57H2,1-3H3,(H2,86,103)(H,91,104)(H,94,105)(H,95,111)(H,96,109)(H,97,110)(H,98,107)(H,99,108)(H,100,106)(H,113,114)(H4,87,88,92)(H4,89,90,93)/t65-,66-,67-,68-,69-,70-,71-,72-/m0/s1
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| InChIKey |
MRWOEDGGNFMUJP-BOVVMFHJSA-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: PT02993, Neuromedin-U receptor 1
Protein ID: PT06406, Neuromedin-U receptor 1
Protein ID: PT04426, Neuromedin-U receptor 2
Protein ID: PT06431, Neuromedin-U receptor 2