General Information of the Compound
| Compound ID |
CP0392732
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| Compound Name |
1-[[4-[6-(azepane-1-carbonyl)-1,3-benzothiazol-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
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| Structure |
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| Formula |
C25H26FN3O3S
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| Molecular Weight |
467.566
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| Canonical SMILES |
OC(=O)C1CN(Cc2ccc(-c3nc4ccc(cc4s3)C(=O)N3CCCCCC3)c(F)c2)C1
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| InChI |
InChI=1S/C25H26FN3O3S/c26-20-11-16(13-28-14-18(15-28)25(31)32)5-7-19(20)23-27-21-8-6-17(12-22(21)33-23)24(30)29-9-3-1-2-4-10-29/h5-8,11-12,18H,1-4,9-10,13-15H2,(H,31,32)
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| InChIKey |
KOHIJMVMRQZIAS-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