(R)-3,4,5-Triacetoxy-benzoic acid 4,4-dimethyl-2-oxo-tetrahydrofuran-3-yl ester

ID: ALA4585660

Chembl Id: CHEMBL4585660

PubChem CID: 155567070

Max Phase: Preclinical

Molecular Formula: C19H20O10

Molecular Weight: 408.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1cc(C(=O)O[C@H]2C(=O)OCC2(C)C)cc(OC(C)=O)c1OC(C)=O

Standard InChI:  InChI=1S/C19H20O10/c1-9(20)26-13-6-12(7-14(27-10(2)21)15(13)28-11(3)22)17(23)29-16-18(24)25-8-19(16,4)5/h6-7,16H,8H2,1-5H3/t16-/m0/s1

Standard InChI Key:  OAJKQXRXLAYSGK-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA4585660

   ---

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: 408.36

Molecular Weight (Monoisotopic): 408.1056

AlogP: 1.57

#Rotatable Bonds: 5

Polar Surface Area: 131.50

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.49

CX LogD: 1.49

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: 1.05

References

1. Fang H, He J, Ran T, Chen H, Jin W, Tang B, Hong Z, Fang M..  (2019)  Synthesis, biological activities, and docking studies of d-pantolactone derivatives as novel FAS inhibitors.,  27  (20): [PMID:31492533] [10.1016/j.bmc.2019.115069]

Source

Source(1):

• Scientific Literature