General Information of the Compound
| Compound ID |
CP0861971
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| Compound Name |
(S)-1-((3-(2-oxo-3,4-dihydro-2H-benzo[e][1,3]oxazin-6-yl)-1H-pyrazol-4-yl)methyl)-4-(5-(trifluoromethyl)pyridin-2-yl)piperazine-2-carboxylic acid
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| Structure |
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| Formula |
C23H21F3N6O4
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| Molecular Weight |
502.453
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| Canonical SMILES |
O=C1NCc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)C[C@H]3C(=O)O)ccc2O1
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| InChI |
InChI=1S/C23H21F3N6O4/c24-23(25,26)16-2-4-19(27-10-16)32-6-5-31(17(12-32)21(33)34)11-15-9-29-30-20(15)13-1-3-18-14(7-13)8-28-22(35)36-18/h1-4,7,9-10,17H,5-6,8,11-12H2,(H,28,35)(H,29,30)(H,33,34)/t17-/m0/s1
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| InChIKey |
RJIKKTBZWICVET-KRWDZBQOSA-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