General Information of the Compound
| Compound ID |
CP0423751
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| Compound Name |
N-butyl-N-[5-[4-(hydroxymethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
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| Structure |
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| Formula |
C21H20F3N3O2S
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| Molecular Weight |
435.471
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| Canonical SMILES |
CCCCN(C(=O)c1ccc(cc1)C(F)(F)F)c1nnc(s1)-c1ccc(CO)cc1
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| InChI |
InChI=1S/C21H20F3N3O2S/c1-2-3-12-27(19(29)16-8-10-17(11-9-16)21(22,23)24)20-26-25-18(30-20)15-6-4-14(13-28)5-7-15/h4-11,28H,2-3,12-13H2,1H3
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| InChIKey |
RDJSKIZYRGYPBH-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