General Information of the Compound
| Compound ID |
CP0386187
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| Compound Name |
17beta-Hydroxy-11beta-{4-[methyl-3-(4-chlorphenyl)-thioureido]-phenyl}-17alpha-(1-propinyl)-estra-4,9-dien-3-one
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| Structure |
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| Formula |
C35H37ClN2O2S
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| Molecular Weight |
585.213
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| Canonical SMILES |
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C(=S)Nc1ccc(Cl)cc1
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| InChI |
InChI=1S/C35H37ClN2O2S/c1-4-18-35(40)19-17-31-29-15-7-23-20-27(39)14-16-28(23)32(29)30(21-34(31,35)2)22-5-12-26(13-6-22)38(3)33(41)37-25-10-8-24(36)9-11-25/h5-6,8-13,20,29-31,40H,7,14-17,19,21H2,1-3H3,(H,37,41)/t29-,30+,31-,34-,35-/m0/s1
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| InChIKey |
SORKTNUTPTTYBZ-WQQPUSSASA-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