General Information of the Compound
Compound ID
CP0403887
Compound Name
3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-[(5S)-5-(dimethylamino)-3-ethyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]propan-1-one
    Show/Hide
Structure
Formula
C26H37NO4S
Molecular Weight
459.652
Canonical SMILES
CCc1sc(C(=O)CCc2cc(C)c(OCC(O)CO)c(C)c2)c2CC[C@@H](Cc12)N(C)C
    Show/Hide
InChI
InChI=1S/C26H37NO4S/c1-6-24-22-13-19(27(4)5)8-9-21(22)26(32-24)23(30)10-7-18-11-16(2)25(17(3)12-18)31-15-20(29)14-28/h11-12,19-20,28-29H,6-10,13-15H2,1-5H3/t19-,20?/m0/s1
    Show/Hide
InChIKey
BNAYGRHAZCJGKP-XJDOXCRVSA-N
Physicochemical Property
logP
3.89374
Rotatable Bonds
10
Heavy Atom Count
32
Polar Areas
70
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
32

"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
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 76332614
ChEMBL ID
CHEMBL3121984
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 = 1600 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 > 10000 nM
   TI
   LI
   LO
   TS