General Information of the Compound
| Compound ID |
CP0475806
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| Compound Name |
methyl (3S)-3-[(3-fluorophenyl)methyl]-11-(hydroxymethyl)-10-[4-(trifluoromethyl)phenyl]-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 |
C25H20F4N4O3
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| Molecular Weight |
500.452
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| Canonical SMILES |
COC(=O)[C@@]1(Cc2cccc(F)c2)NCc2cnc3c(c(CO)nn3c12)-c1ccc(cc1)C(F)(F)F
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| InChI |
InChI=1S/C25H20F4N4O3/c1-36-23(35)24(10-14-3-2-4-18(26)9-14)21-16(12-31-24)11-30-22-20(19(13-34)32-33(21)22)15-5-7-17(8-6-15)25(27,28)29/h2-9,11,31,34H,10,12-13H2,1H3/t24-/m0/s1
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| InChIKey |
MWQSABYAPLDFME-DEOSSOPVSA-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