General Information of the Compound
| Compound ID |
CP0503489
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| Compound Name |
3-[[(E)-3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enyl]amino]propanoic acid
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| Structure |
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| Formula |
C22H26ClNO3
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| Molecular Weight |
387.907
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| Canonical SMILES |
OC(=O)CCNC\C=C\c1ccc(OCCCCc2ccccc2)cc1Cl
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| InChI |
InChI=1S/C22H26ClNO3/c23-21-17-20(27-16-5-4-9-18-7-2-1-3-8-18)12-11-19(21)10-6-14-24-15-13-22(25)26/h1-3,6-8,10-12,17,24H,4-5,9,13-16H2,(H,25,26)/b10-6+
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| InChIKey |
ZJHORWWLGGSPHB-UXBLZVDNSA-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