ethyl 2-[2,3,4-trimethoxy-6-(1-octanoyl)phenyl]acetate

ID: ALA5083439

Chembl Id: CHEMBL5083439

Cas Number: 1258275-73-8

PubChem CID: 60146245

Max Phase: Preclinical

Molecular Formula: C21H32O6

Molecular Weight: 380.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC

Standard InChI:  InChI=1S/C21H32O6/c1-6-8-9-10-11-12-17(22)15-13-18(24-3)21(26-5)20(25-4)16(15)14-19(23)27-7-2/h13H,6-12,14H2,1-5H3

Standard InChI Key:  WCYMJQXRLIDSAQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5083439

   Ethyl (2,3,4-Trimethoxy-6-Octanoylphenyl)acetate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 380.48

Molecular Weight (Monoisotopic): 380.2199

AlogP: 4.36

#Rotatable Bonds: 13

Polar Surface Area: 71.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.29

Np Likeness Score: 0.21

References

1. Munoz-Tello P, Lin H, Khan P, de Vera IMS, Kamenecka TM, Kojetin DJ..  (2020)  Assessment of NR4A Ligands That Directly Bind and Modulate the Orphan Nuclear Receptor Nurr1.,  63  (24.0): [PMID:33289551] [10.1021/acs.jmedchem.0c00894]

Source

Source(1):

• Scientific Literature