General Information of the Compound
| Compound ID |
CP0385328
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| Compound Name |
2-[2-[(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-oxoethyl]sulfanyl-3H-quinazolin-4-one
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| Structure |
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| Formula |
C36H37FN4O4S
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| Molecular Weight |
640.781
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| Canonical SMILES |
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=Cc5c(C[C@]34C)cnn5-c3ccc(F)cc3)[C@@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2c(=O)[nH]1
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| InChI |
InChI=1S/C36H37FN4O4S/c1-34-16-20-18-38-41(23-10-8-22(37)9-11-23)28(20)15-21(34)7-12-24-26-13-14-36(45,35(26,2)17-29(42)31(24)34)30(43)19-46-33-39-27-6-4-3-5-25(27)32(44)40-33/h3-6,8-11,15,18,24,26,29,31,42,45H,7,12-14,16-17,19H2,1-2H3,(H,39,40,44)/t24-,26-,29-,31+,34-,35-,36-/m0/s1
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| InChIKey |
UVYKDWJUINPICB-DQDHEKKZSA-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