General Information of the Compound
| Compound ID |
CP0507749
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| Compound Name |
4-[(4-tert-butylphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one
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| Structure |
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| Formula |
C25H31N3O
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| Molecular Weight |
389.543
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| Canonical SMILES |
CN1CCC[C@@H]1Cn1nc(Cc2ccc(cc2)C(C)(C)C)c2ccccc2c1=O
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| InChI |
InChI=1S/C25H31N3O/c1-25(2,3)19-13-11-18(12-14-19)16-23-21-9-5-6-10-22(21)24(29)28(26-23)17-20-8-7-15-27(20)4/h5-6,9-14,20H,7-8,15-17H2,1-4H3/t20-/m1/s1
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| InChIKey |
DXZJJDOMGLPHDI-HXUWFJFHSA-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: PT01206, Histamine H1 receptor
Protein ID: PT01194, Histamine H3 receptor