General Information of the Compound
| Compound ID |
CP0876021
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| Compound Name |
2-(3-Methoxy-4-(((3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydro-cyclopropa[3,4]cyclopenta[1,2-c]thiophene-1-carboxamido)methyl)phenoxy)acetic acid
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| Structure |
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| Formula |
C22H25NO5S
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| Molecular Weight |
415.511
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| Canonical SMILES |
COc1cc(OCC(=O)O)ccc1CNC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
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| InChI |
InChI=1S/C22H25NO5S/c1-11-18-14(8-15-19(18)22(15,2)3)20(29-11)21(26)23-9-12-5-6-13(7-16(12)27-4)28-10-17(24)25/h5-7,15,19H,8-10H2,1-4H3,(H,23,26)(H,24,25)/t15-,19-/m1/s1
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| InChIKey |
CPBGSJVQZNCPOA-DNVCBOLYSA-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