General Information of the Compound
| Compound ID |
CP0873456
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| Compound Name |
(R)-1-((6-(2-(4-fluorobenzyl)-3-methylbutoxy)-1-methyl-3,4-dihydronaphthalen-2-yl)methyl)azetidine-3-carboxylic acid hydrochloride
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| Structure |
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| Formula |
C28H35ClFNO3
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| Molecular Weight |
488.043
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| Canonical SMILES |
CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OC[C@H](Cc3ccc(F)cc3)C(C)C)ccc21.Cl
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| InChI |
InChI=1S/C28H34FNO3.ClH/c1-18(2)23(12-20-4-8-25(29)9-5-20)17-33-26-10-11-27-19(3)22(7-6-21(27)13-26)14-30-15-24(16-30)28(31)32;/h4-5,8-11,13,18,23-24H,6-7,12,14-17H2,1-3H3,(H,31,32);1H/t23-;/m0./s1
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| InChIKey |
FYLJMGYCCMWDHT-BQAIUKQQSA-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