General Information of the Compound
| Compound ID |
CP0054111
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| Compound Name |
2-[2-methyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
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| Synonyms |
QAV-680
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| Structure |
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| Formula |
C18H18N2O4S
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| Molecular Weight |
358.419
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| Canonical SMILES |
Cc1c(CC(O)=O)c2cccnc2n1Cc1ccc(cc1)S(C)(=O)=O
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| InChI |
InChI=1S/C18H18N2O4S/c1-12-16(10-17(21)22)15-4-3-9-19-18(15)20(12)11-13-5-7-14(8-6-13)25(2,23)24/h3-9H,10-11H2,1-2H3,(H,21,22)
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| InChIKey |
YOPFAMROKXHVCQ-UHFFFAOYSA-N
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| CAS |
872365-16-7
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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: PT01171, Prostaglandin D2 receptor 2
Cell-based Assay
Protein ID: PT04403, Prostaglandin D2 receptor 2
Clinical Information about the Compound