General Information of the Compound
| Compound ID |
CP0469044
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| Compound Name |
2-(benzylthio)-4-(thiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
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| Structure |
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| Formula |
C21H18N2S2
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| Molecular Weight |
362.523
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| Canonical SMILES |
N#Cc1c(SCc2ccccc2)nc2CCCCc2c1-c1cccs1
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| InChI |
InChI=1S/C21H18N2S2/c22-13-17-20(19-11-6-12-24-19)16-9-4-5-10-18(16)23-21(17)25-14-15-7-2-1-3-8-15/h1-3,6-8,11-12H,4-5,9-10,14H2
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| InChIKey |
CKRPTIHHOUSNTN-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
Protein ID: PT01203, ALK tyrosine kinase receptor
Protein ID: PT00951, Proto-oncogene tyrosine-protein kinase receptor Ret
Protein ID: PT01071, Tyrosine-protein kinase ABL1