4-(2,5-dimethoxyphenyl)-1-(18F)fluoranyl-3-(2-phenoxyphenyl)butan-2-one

ID: ALA5275028

Chembl Id: CHEMBL5275028

Max Phase: Preclinical

Molecular Formula: C24H23FO4

Molecular Weight: 394.44

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(CC(C(=O)C[18F])c2ccccc2Oc2ccccc2)c1

Standard InChI:  InChI=1S/C24H23FO4/c1-27-19-12-13-23(28-2)17(14-19)15-21(22(26)16-25)20-10-6-7-11-24(20)29-18-8-4-3-5-9-18/h3-14,21H,15-16H2,1-2H3/i25-1

Standard InChI Key:  RORJEBIAFYWZOQ-FNNGWQQSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 394.44

Molecular Weight (Monoisotopic): 394.1580

AlogP: 5.36

#Rotatable Bonds: 9

Polar Surface Area: 44.76

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.32

CX LogD: 5.32

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -0.22

References

1. Giordani A, Menziani MC, Moresco RM, Matarrese M, Paolino M, Saletti M, Giuliani G, Anzini M, Cappelli A..  (2021)  Exploring Translocator Protein (TSPO) Medicinal Chemistry: An Approach for Targeting Radionuclides and Boron Atoms to Mitochondria.,  64  (14.0): [PMID:34254805] [10.1021/acs.jmedchem.1c00379]

Source

Source(1):

• Scientific Literature