General Information of the Compound
| Compound ID |
CP0873457
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| Compound Name |
1-((6-(2,2-dimethyl-3-phenylpropoxy)-1-methyl-3,4-dihydronaphthalen-2-yl)methyl)azetidine-3-carboxylic acid hydrochloride
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| Structure |
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| Formula |
C27H34ClNO3
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| Molecular Weight |
456.026
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| Canonical SMILES |
CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCC(C)(C)Cc3ccccc3)ccc21.Cl
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| InChI |
InChI=1S/C27H33NO3.ClH/c1-19-22(15-28-16-23(17-28)26(29)30)10-9-21-13-24(11-12-25(19)21)31-18-27(2,3)14-20-7-5-4-6-8-20;/h4-8,11-13,23H,9-10,14-18H2,1-3H3,(H,29,30);1H
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| InChIKey |
BNBZZHKUIQPCCE-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
Protein ID: PT01688, Sphingosine 1-phosphate receptor 1
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3