General Information of the Compound
| Compound ID |
CP0520013
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| Compound Name |
N-butyl-N-[5-[3-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
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| Structure |
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| Formula |
C25H28F3N5OS
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| Molecular Weight |
503.594
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| Canonical SMILES |
CCCCN(C(=O)c1ccc(cc1)C(F)(F)F)c1nnc(s1)-c1cccc(CN2CCNCC2)c1
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| InChI |
InChI=1S/C25H28F3N5OS/c1-2-3-13-33(23(34)19-7-9-21(10-8-19)25(26,27)28)24-31-30-22(35-24)20-6-4-5-18(16-20)17-32-14-11-29-12-15-32/h4-10,16,29H,2-3,11-15,17H2,1H3
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| InChIKey |
ZLKLPWZVFQYCFB-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