General Information of the Compound
| Compound ID |
CP0397036
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| Compound Name |
4-[1-(4-Benzylphthalazin-1-yl)piperidin-4-yl]benzonitrile
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| Structure |
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| Formula |
C27H24N4
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| Molecular Weight |
404.517
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| Canonical SMILES |
N#Cc1ccc(cc1)C1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
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| InChI |
InChI=1S/C27H24N4/c28-19-21-10-12-22(13-11-21)23-14-16-31(17-15-23)27-25-9-5-4-8-24(25)26(29-30-27)18-20-6-2-1-3-7-20/h1-13,23H,14-18H2
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| InChIKey |
ZCBPOKGVMMAGFY-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