General Information of the Compound
| Compound ID |
CP0390590
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| Compound Name |
1-[[3-fluoro-4-[6-(pyrrolidine-1-carbonyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
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| Structure |
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| Formula |
C23H22FN3O3S
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| Molecular Weight |
439.512
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| Canonical SMILES |
OC(=O)C1CN(Cc2ccc(-c3nc4ccc(cc4s3)C(=O)N3CCCC3)c(F)c2)C1
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| InChI |
InChI=1S/C23H22FN3O3S/c24-18-9-14(11-26-12-16(13-26)23(29)30)3-5-17(18)21-25-19-6-4-15(10-20(19)31-21)22(28)27-7-1-2-8-27/h3-6,9-10,16H,1-2,7-8,11-13H2,(H,29,30)
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| InChIKey |
WCVVWIDYYFKAJS-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