General Information of the Compound
| Compound ID |
CP0481347
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| Compound Name |
N-butyl-N-[5-(2,3-dihydro-1H-isoindol-5-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
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| Structure |
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| Formula |
C22H21F3N4OS
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| Molecular Weight |
446.498
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| Canonical SMILES |
CCCCN(C(=O)c1ccc(cc1)C(F)(F)F)c1nnc(s1)-c1ccc2CNCc2c1
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| InChI |
InChI=1S/C22H21F3N4OS/c1-2-3-10-29(20(30)14-6-8-18(9-7-14)22(23,24)25)21-28-27-19(31-21)15-4-5-16-12-26-13-17(16)11-15/h4-9,11,26H,2-3,10,12-13H2,1H3
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| InChIKey |
DVTWRLJTHIGHHC-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