General Information of the Compound
| Compound ID |
CP0876004
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| Compound Name |
(S)-1-((6-(3-(4-chlorophenyl)-2-methylpropoxy)-1-methyl-3,4-dihydronaphthalen-2-yl)methyl)azetidine-3-carboxylic acid hydrochloride
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| Structure |
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| Formula |
C26H31Cl2NO3
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| Molecular Weight |
476.444
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| Canonical SMILES |
CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OC[C@@H](C)Cc3ccc(Cl)cc3)ccc21.Cl
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| InChI |
InChI=1S/C26H30ClNO3.ClH/c1-17(11-19-3-7-23(27)8-4-19)16-31-24-9-10-25-18(2)21(6-5-20(25)12-24)13-28-14-22(15-28)26(29)30;/h3-4,7-10,12,17,22H,5-6,11,13-16H2,1-2H3,(H,29,30);1H/t17-;/m0./s1
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| InChIKey |
QUXDNGDMLJMCTF-LMOVPXPDSA-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