General Information of the Compound
| Compound ID |
CP0446796
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| Compound Name |
US9617250, S-entiomer of Example 22 of D1
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| Structure |
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| Formula |
C26H34N4O5
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| Molecular Weight |
482.581
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| Canonical SMILES |
CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1cc(C)nc(CC(C)C)c1
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| InChI |
InChI=1S/C26H34N4O5/c1-6-18-10-19(8-16(4)24(18)34-14-22(32)12-27-23(33)13-31)25-29-26(35-30-25)20-9-17(5)28-21(11-20)7-15(2)3/h8-11,15,22,31-32H,6-7,12-14H2,1-5H3,(H,27,33)/t22-/m0/s1
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| InChIKey |
XUUJHESXLQZPNS-QFIPXVFZSA-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