General Information of the Compound
| Compound ID |
CP0335644
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| Compound Name |
1-[(2-cyanophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
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| Structure |
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| Formula |
C18H15N3OS
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| Molecular Weight |
321.405
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| Canonical SMILES |
O=c1[nH]c(SCc2ccccc2C#N)c2CCCCc2c1C#N
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| InChI |
InChI=1S/C18H15N3OS/c19-9-12-5-1-2-6-13(12)11-23-18-15-8-4-3-7-14(15)16(10-20)17(22)21-18/h1-2,5-6H,3-4,7-8,11H2,(H,21,22)
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| InChIKey |
KNAZVAVEAVFVLV-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