General Information of the Compound
| Compound ID |
CP0425779
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| Compound Name |
methyl (3S)-3-[(3-fluorophenyl)methyl]-11-(hydroxymethyl)-10-[6-(trifluoromethyl)pyridin-3-yl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
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| Structure |
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| Formula |
C24H19F4N5O3
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| Molecular Weight |
501.44
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| Canonical SMILES |
COC(=O)[C@@]1(Cc2cccc(F)c2)NCc2cnc3c(c(CO)nn3c12)-c1ccc(nc1)C(F)(F)F
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| InChI |
InChI=1S/C24H19F4N5O3/c1-36-22(35)23(8-13-3-2-4-16(25)7-13)20-15(11-31-23)10-30-21-19(17(12-34)32-33(20)21)14-5-6-18(29-9-14)24(26,27)28/h2-7,9-10,31,34H,8,11-12H2,1H3/t23-/m0/s1
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| InChIKey |
PVBQQPYTDDZWCR-QHCPKHFHSA-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