General Information of the Compound
| Compound ID |
CP0509818
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| Compound Name |
6-[[2-(5-aminopentylamino)pyridin-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 |
C25H38N6O2S
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| Molecular Weight |
486.686
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| Canonical SMILES |
CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3ccnc(NCCCCCN)c3)cc12
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| InChI |
InChI=1S/C25H38N6O2S/c1-18(2)14-21-20-17-31(25(34-13-7-12-32)23(20)24(33)30(3)29-21)16-19-8-11-28-22(15-19)27-10-6-4-5-9-26/h8,11,15,17-18,32H,4-7,9-10,12-14,16,26H2,1-3H3,(H,27,28)
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| InChIKey |
ZSONBXMJNQXXKS-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