General Information of the Compound
| Compound ID |
CP0426541
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| Compound Name |
CHEMBL4744455
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| Formula |
C28H39NO3
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| Molecular Weight |
437.624
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| Canonical SMILES |
Cc1cc(O[C@H]2CC[C@@H](CC2)C(C)(C)C)c(CN2CCC(CC(O)=O)C2)c2ccccc12
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| InChI |
InChI=1S/C28H39NO3/c1-19-15-26(32-22-11-9-21(10-12-22)28(2,3)4)25(24-8-6-5-7-23(19)24)18-29-14-13-20(17-29)16-27(30)31/h5-8,15,20-22H,9-14,16-18H2,1-4H3,(H,30,31)/t20?,21-,22-
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| InChIKey |
ZFOMMHSWTDCOLM-JTKSQVOZSA-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: PT01837, Sphingosine 1-phosphate receptor 2
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3
Protein ID: PT01779, Sphingosine 1-phosphate receptor 4
Protein ID: PT01780, Sphingosine 1-phosphate receptor 5