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

ID: ALA4459981

Chembl Id: CHEMBL4459981

PubChem CID: 155527530

Max Phase: Preclinical

Molecular Formula: C17H22O4

Molecular Weight: 290.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCc1ccc(C(=O)O[C@H]2C(=O)OCC2(C)C)cc1

Standard InChI:  InChI=1S/C17H22O4/c1-4-5-6-12-7-9-13(10-8-12)15(18)21-14-16(19)20-11-17(14,2)3/h7-10,14H,4-6,11H2,1-3H3/t14-/m0/s1

Standard InChI Key:  JIDQLVJKRZFYHA-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA4459981

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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: 290.36

Molecular Weight (Monoisotopic): 290.1518

AlogP: 3.14

#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: 4.52

CX LogD: 4.52

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: 0.95

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