General Information of the Compound
| Compound ID |
CP0463136
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| Compound Name |
4-{2-[2-(4-fluoro-phenyl)-acetylamino]-7,7,10,10-tetramethyl-5-propyl-7,8,9,10-tetrahydro-5H-5,13-diaza-benzo[4,5]cyclohepta[1,2-b]naphthalen-12-yl}-benzoic acid
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| Structure |
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| Formula |
C39H40FN3O3
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| Molecular Weight |
617.765
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| Canonical SMILES |
CCCN1c2ccc(NC(=O)Cc3ccc(F)cc3)cc2N=C(c2ccc(cc2)C(O)=O)c2cc3c(cc12)C(C)(C)CCC3(C)C
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| InChI |
InChI=1S/C39H40FN3O3/c1-6-19-43-33-16-15-28(41-35(44)20-24-7-13-27(40)14-8-24)21-32(33)42-36(25-9-11-26(12-10-25)37(45)46)29-22-30-31(23-34(29)43)39(4,5)18-17-38(30,2)3/h7-16,21-23H,6,17-20H2,1-5H3,(H,41,44)(H,45,46)
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| InChIKey |
MXDUECRJFKOPDQ-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