General Information of the Compound
| Compound ID |
CP0513678
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| Compound Name |
2-[(3S)-3-aminopiperidin-1-yl]-5-(benzo[b][1,4]benzoxazepin-6-ylmethyl)-3-but-2-ynylimidazo[4,5-d]pyridazin-4-one
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| Structure |
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| Formula |
C28H27N7O2
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| Molecular Weight |
493.571
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| Canonical SMILES |
CC#CCn1c(nc2cnn(CC3=Nc4ccccc4Oc4ccccc34)c(=O)c12)N1CCC[C@H](N)C1
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| InChI |
InChI=1S/C28H27N7O2/c1-2-3-15-34-26-22(32-28(34)33-14-8-9-19(29)17-33)16-30-35(27(26)36)18-23-20-10-4-6-12-24(20)37-25-13-7-5-11-21(25)31-23/h4-7,10-13,16,19H,8-9,14-15,17-18,29H2,1H3/t19-/m0/s1
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| InChIKey |
ZEPKFVIFLHUZKL-IBGZPJMESA-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