General Information of the Compound
| Compound ID |
CP0869521
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| Compound Name |
(3bS,4aR)-N-(3-(2-Hydroxyethoxy)benzyl)-3,4,4-trimethyl-3b,4,4a,5-tetrahydrocyclopropa[3,4]cyclopenta[1,2-c]-thiophene-1-carboxamide
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| Structure |
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| Formula |
C21H25NO3S
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| Molecular Weight |
371.502
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| Canonical SMILES |
Cc1sc(C(=O)NCc2cccc(OCCO)c2)c2c1[C@H]1[C@@H](C2)C1(C)C
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| InChI |
InChI=1S/C21H25NO3S/c1-12-17-15(10-16-18(17)21(16,2)3)19(26-12)20(24)22-11-13-5-4-6-14(9-13)25-8-7-23/h4-6,9,16,18,23H,7-8,10-11H2,1-3H3,(H,22,24)/t16-,18-/m1/s1
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| InChIKey |
QZPHFQWZZYZMHP-SJLPKXTDSA-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