General Information of the Compound
| Compound ID |
CP0450470
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| Compound Name |
(4S)-4-amino-4-methyl-5-(4-octoxyanilino)-5-oxopentanoic acid
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| Structure |
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| Formula |
C20H32N2O4
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| Molecular Weight |
364.486
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| Canonical SMILES |
CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)CCC(O)=O)cc1
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| InChI |
InChI=1S/C20H32N2O4/c1-3-4-5-6-7-8-15-26-17-11-9-16(10-12-17)22-19(25)20(2,21)14-13-18(23)24/h9-12H,3-8,13-15,21H2,1-2H3,(H,22,25)(H,23,24)/t20-/m0/s1
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| InChIKey |
YHRDKNCJARLDDZ-FQEVSTJZSA-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