General Information of the Compound
| Compound ID |
CP0386534
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| Compound Name |
(2S)-2-amino-N-[5-[[4-[[5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)-4-oxopyrrolo[3,4-d]pyridazin-6-yl]methyl]isoquinolin-1-yl]amino]pentyl]pentanediamide
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| Structure |
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| Formula |
C34H48N8O4S
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| Molecular Weight |
664.877
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| Canonical SMILES |
CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cnc(NCCCCCNC(=O)[C@@H](N)CCC(N)=O)c4ccccc34)cc12
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| InChI |
InChI=1S/C34H48N8O4S/c1-22(2)18-28-26-21-42(34(47-17-9-16-43)30(26)33(46)41(3)40-28)20-23-19-39-31(25-11-6-5-10-24(23)25)37-14-7-4-8-15-38-32(45)27(35)12-13-29(36)44/h5-6,10-11,19,21-22,27,43H,4,7-9,12-18,20,35H2,1-3H3,(H2,36,44)(H,37,39)(H,38,45)/t27-/m0/s1
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| InChIKey |
ONZMDLHROVHQSG-MHZLTWQESA-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