General Information of the Compound
| Compound ID |
CP0876613
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| Compound Name |
1-((2R/S)-3-(2,6-Dimethyl-4-(3-oxo-3-((3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydro-cyclopropa[3,4]cyclopenta[1,2-c]thiophen-1-yl)propyl)phenoxy)-2-hydroxy-propyl)azetidine-3-carboxylic acid
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| Structure |
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| Formula |
C29H37NO5S
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| Molecular Weight |
511.684
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| Canonical SMILES |
Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(O)CN1CC(C(=O)O)C1
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| InChI |
InChI=1S/C29H37NO5S/c1-15-8-18(9-16(2)26(15)35-14-20(31)13-30-11-19(12-30)28(33)34)6-7-23(32)27-21-10-22-25(29(22,4)5)24(21)17(3)36-27/h8-9,19-20,22,25,31H,6-7,10-14H2,1-5H3,(H,33,34)/t20?,22-,25-/m1/s1
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| InChIKey |
KGKIVXCNBXLMOF-VPYMBCGJSA-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