(R)-4-Fluoro-benzoic acid 4,4-dimethyl-2-oxo-tetrahydro-furan-3-yl ester

ID: ALA4474401

Chembl Id: CHEMBL4474401

PubChem CID: 155536966

Max Phase: Preclinical

Molecular Formula: C13H13FO4

Molecular Weight: 252.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)COC(=O)[C@@H]1OC(=O)c1ccc(F)cc1

Standard InChI:  InChI=1S/C13H13FO4/c1-13(2)7-17-12(16)10(13)18-11(15)8-3-5-9(14)6-4-8/h3-6,10H,7H2,1-2H3/t10-/m0/s1

Standard InChI Key:  YLFOYSIVWOWKAL-JTQLQIEISA-N

Alternative Forms

1. Parent:

   

   ALA4474401

   ---

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: 252.24

Molecular Weight (Monoisotopic): 252.0798

AlogP: 1.93

#Rotatable Bonds: 2

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: 0.62

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