ethyl 4-hydroxy-3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]-5-oxo-2,5-dihydrofuran-2-carboxylate

ID: ALA5271023

Chembl Id: CHEMBL5271023

Max Phase: Preclinical

Molecular Formula: C22H22O7

Molecular Weight: 398.41

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1(Cc2cccc(OC)c2)OC(=O)C(O)=C1c1cccc(OC)c1

Standard InChI:  InChI=1S/C22H22O7/c1-4-28-21(25)22(13-14-7-5-9-16(11-14)26-2)18(19(23)20(24)29-22)15-8-6-10-17(12-15)27-3/h5-12,23H,4,13H2,1-3H3

Standard InChI Key:  GSDKXMYZTQZSIA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271023

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 398.41

Molecular Weight (Monoisotopic): 398.1366

AlogP: 3.07

#Rotatable Bonds: 7

Polar Surface Area: 91.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.72

CX Basic pKa: ┄

CX LogP: 3.50

CX LogD: 3.48

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.72

Np Likeness Score: 0.74

References

1. Prebble DW, Holland DC, Hayton JB, Ferretti F, Jennings LK, Everson J, Xu M, Kiefel MJ, Mellick GD, Carroll AR..  (2023)  α-Synuclein Aggregation Inhibitory Procerolides and Diphenylalkanes from the Ascidian Polycarpa procera.,  86  (3): [PMID:36787528] [10.1021/acs.jnatprod.2c01140]

Source

Source(1):

• Scientific Literature