General Information of the Compound
| Compound ID |
CP0527519
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| Compound Name |
3-[4-[5-[butyl-[4-(trifluoromethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]-3-chloroindol-1-yl]propanoic acid
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| Structure |
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| Formula |
C25H22ClF3N4O3S
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| Molecular Weight |
550.99
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| Canonical SMILES |
CCCCN(C(=O)c1ccc(cc1)C(F)(F)F)c1nnc(s1)-c1cccc2n(CCC(O)=O)cc(Cl)c12
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| InChI |
InChI=1S/C25H22ClF3N4O3S/c1-2-3-12-33(23(36)15-7-9-16(10-8-15)25(27,28)29)24-31-30-22(37-24)17-5-4-6-19-21(17)18(26)14-32(19)13-11-20(34)35/h4-10,14H,2-3,11-13H2,1H3,(H,34,35)
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| InChIKey |
ZYDJLZROFGHPGJ-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