General Information of the Compound
| Compound ID |
CP0578204
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| Compound Name |
US9434725, 188
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| Structure |
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| Formula |
C21H21F3N8O
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| Molecular Weight |
458.448
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| Canonical SMILES |
O[C@@H]1CNCCN(C1)c1cccc(n1)-n1ncc2cnc(cc12)-c1cnn(CC(F)(F)F)c1
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| InChI |
InChI=1S/C21H21F3N8O/c22-21(23,24)13-31-11-15(9-27-31)17-6-18-14(7-26-17)8-28-32(18)20-3-1-2-19(29-20)30-5-4-25-10-16(33)12-30/h1-3,6-9,11,16,25,33H,4-5,10,12-13H2/t16-/m1/s1
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| InChIKey |
QDSYVSQEYVFTTI-MRXNPFEDSA-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