General Information of the Compound
| Compound ID |
CP0472028
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| Compound Name |
2-[(3S)-6-[[3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
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| Structure |
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| Formula |
C33H29NO5
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| Molecular Weight |
519.597
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| Canonical SMILES |
OC(=O)C[C@@H]1COc2cc(OCc3cccc(c3)-c3cccc4CN(CCc34)C(=O)c3ccccc3)ccc12
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| InChI |
InChI=1S/C33H29NO5/c35-32(36)17-26-21-39-31-18-27(12-13-30(26)31)38-20-22-6-4-9-24(16-22)28-11-5-10-25-19-34(15-14-29(25)28)33(37)23-7-2-1-3-8-23/h1-13,16,18,26H,14-15,17,19-21H2,(H,35,36)/t26-/m1/s1
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| InChIKey |
KRABGQAJMWLDLY-AREMUKBSSA-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