General Information of the Compound
| Compound ID |
CP0876610
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| Compound Name |
3-(3-Chloro-4-(2-hydroxyethoxy)phenyl)-1-((3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydrocyclopropa[3,4]cyclopenta[1,2-c]thiophen-1-yl)propan-1-one
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| Structure |
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| Formula |
C22H25ClO3S
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| Molecular Weight |
404.959
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| Canonical SMILES |
Cc1sc(C(=O)CCc2ccc(OCCO)c(Cl)c2)c2c1[C@H]1[C@@H](C2)C1(C)C
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| InChI |
InChI=1S/C22H25ClO3S/c1-12-19-14(11-15-20(19)22(15,2)3)21(27-12)17(25)6-4-13-5-7-18(16(23)10-13)26-9-8-24/h5,7,10,15,20,24H,4,6,8-9,11H2,1-3H3/t15-,20-/m1/s1
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| InChIKey |
AYUVQBYXBMAVRT-FOIQADDNSA-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