General Information of the Compound
Compound ID
CP0573619
Compound Name
2-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
    Show/Hide
Structure
Formula
C29H23F4N3O3S
Molecular Weight
569.58
Canonical SMILES
OC(=O)c1cc(F)c2nc(sc2c1)N1CCC2(CC(=C2)c2c(onc2-c2ccccc2C(F)(F)F)C2CC2)CC1
    Show/Hide
InChI
InChI=1S/C29H23F4N3O3S/c30-20-11-16(26(37)38)12-21-24(20)34-27(40-21)36-9-7-28(8-10-36)13-17(14-28)22-23(35-39-25(22)15-5-6-15)18-3-1-2-4-19(18)29(31,32)33/h1-4,11-13,15H,5-10,14H2,(H,37,38)
    Show/Hide
InChIKey
LUYOTEBFELJFAE-UHFFFAOYSA-N
Physicochemical Property
logP
7.7587
Rotatable Bonds
5
Heavy Atom Count
40
Polar Areas
79.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
40

"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: 138591776
ChEMBL ID
CHEMBL4874257
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: PT01286, Bile acid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 13.8 nM
   TI
   LI
   LO
   TS