General Information of the Compound
| Compound ID |
CP0416612
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| Compound Name |
1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)oxyethanone
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| Structure |
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| Formula |
C36H39FN4O4
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| Molecular Weight |
610.73
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| Canonical SMILES |
Cn1c(OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(C[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)cnn6-c2ccc(F)cc2)nc2ccccc12
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| InChI |
InChI=1S/C36H39FN4O4/c1-34-17-21-19-38-41(24-11-9-23(37)10-12-24)29(21)16-22(34)8-13-25-26-14-15-36(44,35(26,2)18-30(42)32(25)34)31(43)20-45-33-39-27-6-4-5-7-28(27)40(33)3/h4-7,9-12,16,19,25-26,30,32,42,44H,8,13-15,17-18,20H2,1-3H3/t25-,26-,30-,32+,34-,35-,36-/m0/s1
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| InChIKey |
HFZJSXYMSSCKGC-BVNXUOMESA-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: PT00967, Glucocorticoid receptor
Protein ID: PT00870, Glucocorticoid receptor