General Information of the Compound
| Compound ID |
CP0472027
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| Compound Name |
2-[(3S)-6-[[3-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;hydrochloride
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| Structure |
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| Formula |
C33H32ClNO4
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| Molecular Weight |
542.075
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| Canonical SMILES |
Cl.OC(=O)C[C@@H]1COc2cc(OCc3cccc(c3)-c3cccc4CN(Cc5ccccc5)CCc34)ccc12
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| InChI |
InChI=1S/C33H31NO4.ClH/c35-33(36)17-27-22-38-32-18-28(12-13-31(27)32)37-21-24-8-4-9-25(16-24)29-11-5-10-26-20-34(15-14-30(26)29)19-23-6-2-1-3-7-23;/h1-13,16,18,27H,14-15,17,19-22H2,(H,35,36);1H/t27-;/m1./s1
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| InChIKey |
OESKKIWCLLNVPT-HZPIKELBSA-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