General Information of the Compound
| Compound ID |
CP0469224
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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]-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
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| Structure |
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| Formula |
C30H40F3N3O4
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| Molecular Weight |
563.661
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| Canonical SMILES |
CC(C)C(=O)N([C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C)c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
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| InChI |
InChI=1S/C30H40F3N3O4/c1-17(2)27(38)35(18-6-9-23(36(39)40)22(16-18)30(31,32)33)25-11-8-20-19-7-10-24-28(3,15-13-26(37)34(24)5)21(19)12-14-29(20,25)4/h6,9,16-17,19-21,24-25H,7-8,10-15H2,1-5H3/t19?,20?,21?,24-,25+,28-,29+/m1/s1
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| InChIKey |
LKNFDSRIORPFMJ-IFWUYHOBSA-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