General Information of the Compound
| Compound ID |
CP0873459
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| Compound Name |
(S)-1-((6-(2-(4-fluorobenzyl)butoxy)-1-methyl-3,4-dihydronaphthalen-2-yl)methyl)azetidine-3-carboxylic acid hydrochloride
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| Structure |
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| Formula |
C27H33ClFNO3
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| Molecular Weight |
474.016
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| Canonical SMILES |
CC[C@H](COc1ccc2c(c1)CCC(CN1CC(C(=O)O)C1)=C2C)Cc1ccc(F)cc1.Cl
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| InChI |
InChI=1S/C27H32FNO3.ClH/c1-3-19(12-20-4-8-24(28)9-5-20)17-32-25-10-11-26-18(2)22(7-6-21(26)13-25)14-29-15-23(16-29)27(30)31;/h4-5,8-11,13,19,23H,3,6-7,12,14-17H2,1-2H3,(H,30,31);1H/t19-;/m0./s1
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| InChIKey |
KDLCKIGJCVOEQE-FYZYNONXSA-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