4-(2-Fluoro-phenyl)-2,4-dioxo-butyric acid

ID: ALA364328

Chembl Id: CHEMBL364328

PubChem CID: 23090222

Max Phase: Preclinical

Molecular Formula: C10H7FO4

Molecular Weight: 210.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)C(=O)CC(=O)c1ccccc1F

Standard InChI:  InChI=1S/C10H7FO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15)

Standard InChI Key:  XWLTWDLBAOMBJP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA364328

   4-(2-Fluoro-phenyl)-2,4-dioxo-butyric acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 210.16

Molecular Weight (Monoisotopic): 210.0328

AlogP: 1.05

#Rotatable Bonds: 4

Polar Surface Area: 71.44

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.54

CX Basic pKa: ┄

CX LogP: 1.86

CX LogD: -1.68

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.46

Np Likeness Score: -0.69

References

1. Tumey LN, Huck B, Gleason E, Wang J, Silver D, Brunden K, Boozer S, Rundlett S, Sherf B, Murphy S, Bailey A, Dent T, Leventhal C, Harrington J, Bennani YL..  (2004)  The identification and optimization of 2,4-diketobutyric acids as flap endonuclease 1 inhibitors.,  14  (19): [PMID:15341951] [10.1016/j.bmcl.2004.07.028]

2. Vintonyak VV, Waldmann H, Rauh D..  (2011)  Using small molecules to target protein phosphatases.,  19  (7): [PMID:21420867] [10.1016/j.bmc.2011.02.047]

Source

Source(1):

• Scientific Literature