General Information of the Compound
| Compound ID |
CP0447433
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| Compound Name |
5-[(S)-3-Amino-5-(4-heptyloxy-phenyl)-3-methyl-pentyl]-1,1-dioxo-1lambda*6*-[1,2,5]thiadiazolidin-3-one
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| Structure |
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| Formula |
C21H35N3O4S
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| Molecular Weight |
425.595
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| Canonical SMILES |
CCCCCCCOc1ccc(CC[C@](C)(N)CCN2CC(=O)NS2(=O)=O)cc1
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| InChI |
InChI=1S/C21H35N3O4S/c1-3-4-5-6-7-16-28-19-10-8-18(9-11-19)12-13-21(2,22)14-15-24-17-20(25)23-29(24,26)27/h8-11H,3-7,12-17,22H2,1-2H3,(H,23,25)/t21-/m0/s1
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| InChIKey |
KBFWNTPZEXXBFF-NRFANRHFSA-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