General Information of the Compound
| Compound ID |
CP0456276
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| Compound Name |
(2S)-2-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid
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| Structure |
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| Formula |
C25H22FN3O2S
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| Molecular Weight |
447.535
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| Canonical SMILES |
N[C@@H](CCc1ccc(-c2nc3ccc(nc3s2)C2(CC2)c2ccccc2)c(F)c1)C(O)=O
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| InChI |
InChI=1S/C25H22FN3O2S/c26-18-14-15(7-9-19(27)24(30)31)6-8-17(18)22-28-20-10-11-21(29-23(20)32-22)25(12-13-25)16-4-2-1-3-5-16/h1-6,8,10-11,14,19H,7,9,12-13,27H2,(H,30,31)/t19-/m0/s1
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| InChIKey |
MLIPKGLXHUBXKK-IBGZPJMESA-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