General Information of the Compound
| Compound ID |
CP0473796
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| Compound Name |
2-[(3S)-6-[[3-(2-benzyl-3,4-dihydro-1H-isoquinolin-7-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)-c3ccc4CCN(Cc5ccccc5)Cc4c3)ccc12
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| InChI |
InChI=1S/C33H31NO4.ClH/c35-33(36)17-29-22-38-32-18-30(11-12-31(29)32)37-21-24-7-4-8-26(15-24)27-10-9-25-13-14-34(20-28(25)16-27)19-23-5-2-1-3-6-23;/h1-12,15-16,18,29H,13-14,17,19-22H2,(H,35,36);1H/t29-;/m1./s1
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| InChIKey |
GXGJGWCYJCHOIP-XXIQNXCHSA-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