General Information of the Compound
| Compound ID |
CP0407677
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| Compound Name |
4-{4-[4-(5-Cyanopyridin-2-yl)piperazin-1-yl]phthalazin-1-ylmethyl}benzoic Acid Methyl Ester
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| Structure |
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| Formula |
C27H24N6O2
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| Molecular Weight |
464.529
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| Canonical SMILES |
COC(=O)c1ccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)cc1
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| InChI |
InChI=1S/C27H24N6O2/c1-35-27(34)21-9-6-19(7-10-21)16-24-22-4-2-3-5-23(22)26(31-30-24)33-14-12-32(13-15-33)25-11-8-20(17-28)18-29-25/h2-11,18H,12-16H2,1H3
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| InChIKey |
MFFKXBCWGKLRSA-UHFFFAOYSA-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: PT02397, Protein smoothened
Protein ID: PT04361, Protein smoothened