General Information of the Compound
| Compound ID |
CP0013685
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| Compound Name |
8-[5-(difluoromethyl)pyridin-3-yl]-1-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
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| Formula |
C21H17F2N5O
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| Molecular Weight |
393.397
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| Canonical SMILES |
FC(F)c1cncc(c1)-c1ccc2ncc3nnc(C4=CCCOCC4)n3c2c1
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| InChI |
InChI=1S/C21H17F2N5O/c22-20(23)16-8-15(10-24-11-16)14-3-4-17-18(9-14)28-19(12-25-17)26-27-21(28)13-2-1-6-29-7-5-13/h2-4,8-12,20H,1,5-7H2
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| InChIKey |
ATKHYZXUMVNCIO-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: PT07381, Alpha-1-antitrypsin-related protein
Protein ID: PT00955, DNA-dependent protein kinase catalytic subunit
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
Protein ID: PT01902, Serine-protein kinase ATM
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000007 | HT-29 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 2540 nM
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TI
LI
LO
TS
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