General Information of the Compound
| Compound ID |
CP0419851
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| Compound Name |
1-(3-methyl-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
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| Structure |
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| Formula |
C24H22F3NO3S
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| Molecular Weight |
461.505
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| Canonical SMILES |
Cc1cc(CN2CC(C2)C(O)=O)ccc1OCc1cc(c(s1)C(F)(F)F)-c1ccccc1
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| InChI |
InChI=1S/C24H22F3NO3S/c1-15-9-16(11-28-12-18(13-28)23(29)30)7-8-21(15)31-14-19-10-20(17-5-3-2-4-6-17)22(32-19)24(25,26)27/h2-10,18H,11-14H2,1H3,(H,29,30)
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| InChIKey |
ASTHITQJQQXIDF-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: PT01837, Sphingosine 1-phosphate receptor 2
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3
Protein ID: PT01779, Sphingosine 1-phosphate receptor 4
Protein ID: PT01780, Sphingosine 1-phosphate receptor 5