General Information of the Compound
Compound ID
CP0876018
Compound Name
3-(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
Formula
C22H26O3S
Molecular Weight
370.514
Canonical SMILES
Cc1sc(C(=O)CCc2ccc(OCCO)cc2)c2c1[C@H]1[C@@H](C2)C1(C)C
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InChI
InChI=1S/C22H26O3S/c1-13-19-16(12-17-20(19)22(17,2)3)21(26-13)18(24)9-6-14-4-7-15(8-5-14)25-11-10-23/h4-5,7-8,17,20,23H,6,9-12H2,1-3H3/t17-,20-/m1/s1
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InChIKey
YHHSIONBACSDEW-YLJYHZDGSA-N
Physicochemical Property
logP
4.53882
Rotatable Bonds
7
Heavy Atom Count
26
Polar Areas
46.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
26

"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).

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PubChem ID
CID: 69144915
ChEMBL ID
CHEMBL3103661
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01688, Sphingosine 1-phosphate receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 15 nM
   TI
   LI
   LO
   TS
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 1610 nM
   TI
   LI
   LO
   TS