General Information of the Compound
| Compound ID |
CP0309585
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| Compound Name |
17alpha-(17-1,2,3-Triazolmethyl)ethynyl-estra-1,3,5(10)-triene-3,17b-diol
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| Structure |
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| Formula |
C21H27N3O2
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| Molecular Weight |
353.466
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| Canonical SMILES |
Cn1cc(nn1)[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
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| InChI |
InChI=1S/C21H27N3O2/c1-20-9-7-16-15-6-4-14(25)11-13(15)3-5-17(16)18(20)8-10-21(20,26)19-12-24(2)23-22-19/h4,6,11-12,16-18,25-26H,3,5,7-10H2,1-2H3/t16-,17-,18+,20+,21-/m1/s1
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| InChIKey |
KJXJHGUHVNUTEK-FJWRRNOESA-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