ID: ALA5287853

Max Phase: Preclinical

Molecular Formula: C21H19FN2O

Molecular Weight: 334.39

Representations

Canonical SMILES:  CCCCN1Cc2c(nc3ccccc3c2-c2ccccc2F)C1=O

Standard InChI:  InChI=1S/C21H19FN2O/c1-2-3-12-24-13-16-19(14-8-4-6-10-17(14)22)15-9-5-7-11-18(15)23-20(16)21(24)25/h4-11H,2-3,12-13H2,1H3

Standard InChI Key:  GRVOHDYUUVTAIH-UHFFFAOYSA-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

Properties

Molecular Weight: 334.39

Molecular Weight (Monoisotopic): 334.1481

AlogP: 4.80

#Rotatable Bonds: 4

Polar Surface Area: 33.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.41

CX Basic pKa: 0.86

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.69

Np Likeness Score: -0.64

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