General Information of the Compound
| Compound ID |
CP0509819
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| Compound Name |
6-[[1-(5-aminopentylamino)isoquinolin-4-yl]methyl]-5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one
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| Structure |
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| Formula |
C29H40N6O2S
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| Molecular Weight |
536.746
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| Canonical SMILES |
CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cnc(NCCCCCN)c4ccccc34)cc12
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| InChI |
InChI=1S/C29H40N6O2S/c1-20(2)16-25-24-19-35(29(38-15-9-14-36)26(24)28(37)34(3)33-25)18-21-17-32-27(31-13-8-4-7-12-30)23-11-6-5-10-22(21)23/h5-6,10-11,17,19-20,36H,4,7-9,12-16,18,30H2,1-3H3,(H,31,32)
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| InChIKey |
UKBMJQCYJYSUFI-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