General Information of the Compound
| Compound ID |
CP0463774
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| Compound Name |
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
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| Structure |
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| Formula |
C27H28N4O3
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| Molecular Weight |
456.546
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| Canonical SMILES |
COc1ccc(cc1OC)C1=NN(Cc2ccc(Cn3ccnc3)cc2)C(=O)[C@@H]2CC=CC[C@H]12
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| InChI |
InChI=1S/C27H28N4O3/c1-33-24-12-11-21(15-25(24)34-2)26-22-5-3-4-6-23(22)27(32)31(29-26)17-20-9-7-19(8-10-20)16-30-14-13-28-18-30/h3-4,7-15,18,22-23H,5-6,16-17H2,1-2H3/t22-,23+/m0/s1
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| InChIKey |
QTASPQPKKWVMSC-XZOQPEGZSA-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