General Information of the Compound
| Compound ID |
CP0452552
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| Compound Name |
(+/-)-2-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}propane-1,2-diol
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| Structure |
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| Formula |
C27H29N5O2
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| Molecular Weight |
455.562
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| Canonical SMILES |
CC(O)(CO)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
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| InChI |
InChI=1S/C27H29N5O2/c1-27(34,19-33)21-11-12-25(28-18-21)31-13-15-32(16-14-31)26-23-10-6-5-9-22(23)24(29-30-26)17-20-7-3-2-4-8-20/h2-12,18,33-34H,13-17,19H2,1H3
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| InChIKey |
WMJOBCUAFQWMLG-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