General Information of the Compound
| Compound ID |
CP0423754
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| Compound Name |
3-[[4-[5-[butyl-[4-(trifluoromethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]sulfonylamino]propanoic acid
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| Structure |
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| Formula |
C23H23F3N4O5S2
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| Molecular Weight |
556.588
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| Canonical SMILES |
CCCCN(C(=O)c1ccc(cc1)C(F)(F)F)c1nnc(s1)-c1ccc(cc1)S(=O)(=O)NCCC(O)=O
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| InChI |
InChI=1S/C23H23F3N4O5S2/c1-2-3-14-30(21(33)16-4-8-17(9-5-16)23(24,25)26)22-29-28-20(36-22)15-6-10-18(11-7-15)37(34,35)27-13-12-19(31)32/h4-11,27H,2-3,12-14H2,1H3,(H,31,32)
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| InChIKey |
FFTCVGLTTXXCKR-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