General Information of the Compound
| Compound ID |
CP0459125
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| Compound Name |
17beta-Hydroxy-11beta-[4-(2-carboxy-N-methylethylamino)-phenyl]-17alpha-(1-propinyl)-estra-4,9-dien-3-one
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| Structure |
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| Formula |
C31H37NO4
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| Molecular Weight |
487.64
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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)CCC(O)=O
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| InChI |
InChI=1S/C31H37NO4/c1-4-15-31(36)16-13-27-25-11-7-21-18-23(33)10-12-24(21)29(25)26(19-30(27,31)2)20-5-8-22(9-6-20)32(3)17-14-28(34)35/h5-6,8-9,18,25-27,36H,7,10-14,16-17,19H2,1-3H3,(H,34,35)/t25-,26+,27-,30-,31-/m0/s1
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| InChIKey |
HAQSVYQDRBJCHW-MJBQOYBXSA-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