General Information of the Compound
| Compound ID |
CP0504112
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| Compound Name |
US9181253, 123
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| Structure |
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| Formula |
C20H21ClFN5O3
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| Molecular Weight |
433.871
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| Canonical SMILES |
O[C@H]1C[C@]2(C[C@H]2[C@H]1O)n1cnc2c(NCc3ccccc3OCCF)nc(Cl)nc12
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| InChI |
InChI=1S/C20H21ClFN5O3/c21-19-25-17(23-9-11-3-1-2-4-14(11)30-6-5-22)15-18(26-19)27(10-24-15)20-7-12(20)16(29)13(28)8-20/h1-4,10,12-13,16,28-29H,5-9H2,(H,23,25,26)/t12-,13-,16+,20-/m0/s1
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| InChIKey |
IHLWYZLUTIQPGV-YDYCPSOVSA-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