General Information of the Compound
| Compound ID |
CP0461638
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| Compound Name |
4-Methyl-3-oxo-2,3,5,6-tetrahydro-1H-pyrido[1,2-a]quinoline-8-carboxylic acid 3-trifluoromethyl-phenyl ester
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| Structure |
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| Formula |
C22H18F3NO3
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| Molecular Weight |
401.384
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| Canonical SMILES |
CC1=C2CCc3cc(ccc3N2CCC1=O)C(=O)Oc1cccc(c1)C(F)(F)F
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| InChI |
InChI=1S/C22H18F3NO3/c1-13-18-7-5-14-11-15(6-8-19(14)26(18)10-9-20(13)27)21(28)29-17-4-2-3-16(12-17)22(23,24)25/h2-4,6,8,11-12H,5,7,9-10H2,1H3
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| InChIKey |
GKHYOAYNVHBUAN-UHFFFAOYSA-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