General Information of the Compound
| Compound ID |
CP0379604
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| Compound Name |
N-[(2S)-3-[4-[3-(5,5-dimethyl-3-propyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
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| Structure |
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| Formula |
C30H43NO5S
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| Molecular Weight |
529.743
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| Canonical SMILES |
CCCc1sc(C(=O)CCc2cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c2)c2CCC(C)(C)Cc12
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| InChI |
InChI=1S/C30H43NO5S/c1-6-8-26-24-15-30(4,5)12-11-23(24)29(37-26)25(34)10-9-20-13-19(3)28(21(7-2)14-20)36-18-22(33)16-31-27(35)17-32/h13-14,22,32-33H,6-12,15-18H2,1-5H3,(H,31,35)/t22-/m0/s1
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| InChIKey |
IXTGTMNBGRADKG-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