General Information of the Compound
| Compound ID |
CP0492176
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| Compound Name |
1-butyl-3-(4-chlorophenyl)-1-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)urea
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| Structure |
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| Formula |
C18H18ClN5OS
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| Molecular Weight |
387.896
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| Canonical SMILES |
CCCCN(C(=O)Nc1ccc(Cl)cc1)c1nnc(s1)-c1cccnc1
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| InChI |
InChI=1S/C18H18ClN5OS/c1-2-3-11-24(17(25)21-15-8-6-14(19)7-9-15)18-23-22-16(26-18)13-5-4-10-20-12-13/h4-10,12H,2-3,11H2,1H3,(H,21,25)
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| InChIKey |
IRXWTMQZWINUNO-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