General Information of the Compound
| Compound ID |
CP0398890
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| Compound Name |
1-(4-(6-Benzyl-2H-indazol-2-yl)-3-fluorobenzyl)azetidine-3-carboxylic acid
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| Structure |
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| Formula |
C25H22FN3O2
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| Molecular Weight |
415.468
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| Canonical SMILES |
OC(=O)C1CN(Cc2ccc(c(F)c2)-n2cc3ccc(Cc4ccccc4)cc3n2)C1
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| InChI |
InChI=1S/C25H22FN3O2/c26-22-11-19(13-28-14-21(15-28)25(30)31)7-9-24(22)29-16-20-8-6-18(12-23(20)27-29)10-17-4-2-1-3-5-17/h1-9,11-12,16,21H,10,13-15H2,(H,30,31)
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| InChIKey |
PTBDBLRCEHPRPZ-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