(R)-2-(4-Isobutyl-phenyl)-propionic acid 4,4-dimethyl-2-oxo-tetrahydro-furan-3-yl ester

ID: ALA4568458

Chembl Id: CHEMBL4568458

PubChem CID: 155560269

Max Phase: Preclinical

Molecular Formula: C19H26O4

Molecular Weight: 318.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Cc1ccc(C(C)C(=O)O[C@H]2C(=O)OCC2(C)C)cc1

Standard InChI:  InChI=1S/C19H26O4/c1-12(2)10-14-6-8-15(9-7-14)13(3)17(20)23-16-18(21)22-11-19(16,4)5/h6-9,12-13,16H,10-11H2,1-5H3/t13?,16-/m0/s1

Standard InChI Key:  OLCFYKWONGCGSI-VYIIXAMBSA-N

Alternative Forms

1. Parent:

   

   ALA4568458

   ---

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: 318.41

Molecular Weight (Monoisotopic): 318.1831

AlogP: 3.48

#Rotatable Bonds: 5

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: 4.69

CX LogD: 4.69

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: 0.84

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