General Information of the Compound
| Compound ID |
CP0509782
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| Compound Name |
N-[(1S,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-pentylbutanamide
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| Structure |
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| Formula |
C28H48N2O2
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| Molecular Weight |
444.704
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| Canonical SMILES |
CCCCCN([C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C)C(=O)CCC
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| InChI |
InChI=1S/C28H48N2O2/c1-6-8-9-19-30(26(32)10-7-2)24-14-12-21-20-11-13-23-27(3,18-16-25(31)29(23)5)22(20)15-17-28(21,24)4/h20-24H,6-19H2,1-5H3/t20?,21?,22?,23-,24+,27-,28+/m1/s1
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| InChIKey |
WBGPDNKNLSWTLR-GQLLQZSASA-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: PT01430, 3-oxo-5-alpha-steroid 4-dehydrogenase 1
Protein ID: PT01489, 3-oxo-5-alpha-steroid 4-dehydrogenase 2