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

ID: ALA4520864

Chembl Id: CHEMBL4520864

PubChem CID: 155542439

Max Phase: Preclinical

Molecular Formula: C14H16O4

Molecular Weight: 248.28

Molecule Type: Unknown

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H16O4/c1-9-4-6-10(7-5-9)12(15)18-11-13(16)17-8-14(11,2)3/h4-7,11H,8H2,1-3H3/t11-/m0/s1

Standard InChI Key:  ULOMOZQWGOVXNO-NSHDSACASA-N

Alternative Forms

  1. Parent:

    ALA4520864

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Associated Targets(Human)

HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Fasn Fatty acid synthase (33 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 248.28Molecular Weight (Monoisotopic): 248.1049AlogP: 2.10#Rotatable Bonds: 2
Polar Surface Area: 52.60Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.19CX LogD: 3.19
Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.75Np Likeness Score: 0.90

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