General Information of the Compound
| Compound ID |
CP0372890
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| Compound Name |
(S)-N-(2-(4-acetamidobenzylamino)-2,3-dihydro-1H-inden-5-yl)-6-methyl-4'-(trifluoromethyl)biphenyl-2-carboxamide
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| Structure |
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| Formula |
C33H30F3N3O2
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| Molecular Weight |
557.616
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| Canonical SMILES |
CC(=O)Nc1ccc(CN[C@H]2Cc3ccc(NC(=O)c4cccc(C)c4-c4ccc(cc4)C(F)(F)F)cc3C2)cc1
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| InChI |
InChI=1S/C33H30F3N3O2/c1-20-4-3-5-30(31(20)23-8-11-26(12-9-23)33(34,35)36)32(41)39-28-15-10-24-16-29(18-25(24)17-28)37-19-22-6-13-27(14-7-22)38-21(2)40/h3-15,17,29,37H,16,18-19H2,1-2H3,(H,38,40)(H,39,41)/t29-/m0/s1
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| InChIKey |
LYODMXQUDKHZIG-LJAQVGFWSA-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: PT04361, Protein smoothened
Protein ID: PT02397, Protein smoothened