General Information of the Compound
| Compound ID |
CP0542881
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| Compound Name |
8-(4,4-difluorocyclohexyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
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| Structure |
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| Formula |
C23H25F2N3O3S
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| Molecular Weight |
461.534
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| Canonical SMILES |
Cn1cc2-c3cc(CS(C)(=O)=O)ccc3N(Cc3c[nH]c(c23)c1=O)C1CCC(F)(F)CC1
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| InChI |
InChI=1S/C23H25F2N3O3S/c1-27-12-18-17-9-14(13-32(2,30)31)3-4-19(17)28(16-5-7-23(24,25)8-6-16)11-15-10-26-21(20(15)18)22(27)29/h3-4,9-10,12,16,26H,5-8,11,13H2,1-2H3
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| InChIKey |
UBDHSLJGTMISPN-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: PT01462, Bromodomain-containing protein 4
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000183 | MX-1 | Homo sapiens (Human) | 1 |
| 1 |
EC50 = 1.4 nM
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TI
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