General Information of the Compound
| Compound ID |
CP0546807
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| Compound Name |
CHEMBL4789115
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| Formula |
C28H25F3N6O2
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| Molecular Weight |
534.542
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| Canonical SMILES |
Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1C#Cc1nn([C@H]2CC[C@H](O)CC2)c2ncnc(N)c12
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| InChI |
InChI=1S/C28H25F3N6O2/c1-16-5-7-20(35-27(39)18-3-2-4-19(13-18)28(29,30)31)14-17(16)6-12-23-24-25(32)33-15-34-26(24)37(36-23)21-8-10-22(38)11-9-21/h2-5,7,13-15,21-22,38H,8-11H2,1H3,(H,35,39)(H2,32,33,34)/t21-,22-
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| InChIKey |
HRDCQGAYWSHBCI-HZCBDIJESA-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