General Information of the Compound
Compound ID
CP0304423
Compound Name
3-(1,3-benzodioxol-5-yl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
    Show/Hide
Synonyms
1-[(3S)-3beta,5beta-Dimethylpiperidino]-3-(1,3-benzodioxole-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-propanone
3-(1,3-Benzodioxol-5-yl)-1-(cis-3,5-dimethyl-1-piperidinyl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-propanone
AKOS032947172
BDBM50426366
CHEMBL2326408
ML209
NCGC00238427-01
NCGC00238427-02
SCHEMBL14826293
    Show/Hide
Structure
Formula
C25H31NO6
Molecular Weight
441.524
Canonical SMILES
COc1cc(O)c(C(CC(=O)N2C[C@@H](C)C[C@@H](C)C2)c2ccc3OCOc3c2)c(OC)c1
    Show/Hide
InChI
InChI=1S/C25H31NO6/c1-15-7-16(2)13-26(12-15)24(28)11-19(17-5-6-21-22(8-17)32-14-31-21)25-20(27)9-18(29-3)10-23(25)30-4/h5-6,8-10,15-16,19,27H,7,11-14H2,1-4H3/t15-,16+,19?
    Show/Hide
InChIKey
YEKVAIMYYCZDLI-MCPYQZEQSA-N
Physicochemical Property
logP
4.1646
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
77.46
Hydrogen Bond Donor Count
1
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: 53385590
SID: 163515215
ChEMBL ID
CHEMBL2326408
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: PT02663, Nuclear receptor ROR-gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 300 nM
   TI
   LI
   LO
   TS
CL000090 Schneider 2 Drosophila melanogaster (Fruit fly)  1
1
IC50 = 1100 nM
   TI
   LI
   LO
   TS
Protein ID: PT01555, Oxysterols receptor LXR-alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT02513, Steroid hormone receptor ERR1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 14000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01591, Thyroid hormone receptor alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 4500 nM
   TI
   LI
   LO
   TS
Protein ID: PT01018, Thyroid hormone receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 13000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( ML209 )
Drug Name ML209
Indication
Autoimmune disease
Preclinical
Target(s)
Nuclear receptor ROR-gamma (RORG)
Agonist