General Information of the Compound
| Compound ID |
CP0467670
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| Compound Name |
17beta-Hydroxy-11beta-[4-(1-methyl-3-butylthioureido)-phenyl]-17alpha-(1-propinyl)-estra-4,9-dien-3-one
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| Structure |
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| Formula |
C33H42N2O2S
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| Molecular Weight |
530.778
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| Canonical SMILES |
CCCCNC(=S)N(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#CC)[C@@H]2CCC3=CC(=O)CCC3=C12
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| InChI |
InChI=1S/C33H42N2O2S/c1-5-7-19-34-31(38)35(4)24-11-8-22(9-12-24)28-21-32(3)29(16-18-33(32,37)17-6-2)27-14-10-23-20-25(36)13-15-26(23)30(27)28/h8-9,11-12,20,27-29,37H,5,7,10,13-16,18-19,21H2,1-4H3,(H,34,38)/t27-,28+,29-,32-,33-/m0/s1
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| InChIKey |
YJMRIYPAMBEMGY-IUBAKRFESA-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