General Information of the Compound
Compound ID
CP0379600
Compound Name
3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-1-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
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Structure
Formula
C26H36O4S
Molecular Weight
444.637
Canonical SMILES
CCc1sc(C(=O)CCc2cc(C)c(OC[C@@H](O)CO)c(C)c2)c2CCC(C)(C)Cc12
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InChI
InChI=1S/C26H36O4S/c1-6-23-21-13-26(4,5)10-9-20(21)25(31-23)22(29)8-7-18-11-16(2)24(17(3)12-18)30-15-19(28)14-27/h11-12,19,27-28H,6-10,13-15H2,1-5H3/t19-/m0/s1
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InChIKey
BGMDRBZKUOHHHY-IBGZPJMESA-N
Physicochemical Property
logP
4.98974
Rotatable Bonds
9
Heavy Atom Count
31
Polar Areas
66.76
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 11852437
SID: 17165201
ChEMBL ID
CHEMBL3121977
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 = 0.4 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 = 126 nM
   TI
   LI
   LO
   TS