General Information of the Compound
| Compound ID |
CP0459689
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| Compound Name |
3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methylpyrazol-1-yl]propanoic acid
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| Structure |
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| Formula |
C18H19ClN4O3S
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| Molecular Weight |
406.895
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| Canonical SMILES |
CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1cnn(CCC(O)=O)c1C
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| InChI |
InChI=1S/C18H19ClN4O3S/c1-10(2)26-15-5-4-12(8-14(15)19)17-21-22-18(27-17)13-9-20-23(11(13)3)7-6-16(24)25/h4-5,8-10H,6-7H2,1-3H3,(H,24,25)
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| InChIKey |
IHSGRWCPDNBVRB-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