General Information of the Compound
| Compound ID |
CP0444578
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| Compound Name |
4-(2-ethanesulfonylamino-5,7,7,10,10-pentamethyl-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 |
C31H35N3O4S
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| Molecular Weight |
545.705
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| Canonical SMILES |
CCS(=O)(=O)Nc1ccc2N(C)c3cc4c(cc3C(=Nc2c1)c1ccc(cc1)C(O)=O)C(C)(C)CCC4(C)C
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| InChI |
InChI=1S/C31H35N3O4S/c1-7-39(37,38)33-21-12-13-26-25(16-21)32-28(19-8-10-20(11-9-19)29(35)36)22-17-23-24(18-27(22)34(26)6)31(4,5)15-14-30(23,2)3/h8-13,16-18,33H,7,14-15H2,1-6H3,(H,35,36)
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| InChIKey |
MDQMXCOFHQWLMI-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