2-(4-[18F]fluorophenyl)-7,8-dihydroxy-4H-chromen-4-one

ID: ALA3092045

Chembl Id: CHEMBL3092045

PubChem CID: 72737393

Max Phase: Preclinical

Molecular Formula: C15H9FO4

Molecular Weight: 272.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc(-c2ccc([18F])cc2)oc2c(O)c(O)ccc12

Standard InChI:  InChI=1S/C15H9FO4/c16-9-3-1-8(2-4-9)13-7-12(18)10-5-6-11(17)14(19)15(10)20-13/h1-7,17,19H/i16-1

Standard InChI Key:  LVXWGFKDZBHFHQ-GKTGUEEDSA-N

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: 272.23

Molecular Weight (Monoisotopic): 272.0485

AlogP: 3.01

#Rotatable Bonds: 1

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.73

CX Basic pKa: ┄

CX LogP: 2.50

CX LogD: 1.76

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.67

Np Likeness Score: 0.56

References

1. Bernard-Gauthier V, Boudjemeline M, Rosa-Neto P, Thiel A, Schirrmacher R..  (2013)  Towards tropomyosin-related kinase B (TrkB) receptor ligands for brain imaging with PET: radiosynthesis and evaluation of 2-(4-[(18)F]fluorophenyl)-7,8-dihydroxy-4H-chromen-4-one and 2-(4-([N-methyl-(11)C]-dimethylamino)phenyl)-7,8-dihydroxy-4H-chromen-4-one.,  21  (24): [PMID:24183588] [10.1016/j.bmc.2013.10.012]

Source

Source(1):

• Scientific Literature