ID: ALA2179563

Max Phase: Preclinical

Molecular Formula: C19H22FN3O4

Molecular Weight: 375.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1ccc(-c2nc3cc(OCCOCCOCC[18F])ccc3o2)cn1

Standard InChI:  InChI=1S/C19H22FN3O4/c1-21-18-5-2-14(13-22-18)19-23-16-12-15(3-4-17(16)27-19)26-11-10-25-9-8-24-7-6-20/h2-5,12-13H,6-11H2,1H3,(H,21,22)/i20-1

Standard InChI Key:  XZOFXENTMWJTRV-LRFGSCOBSA-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

Properties

Molecular Weight: 375.40

Molecular Weight (Monoisotopic): 375.1594

AlogP: 3.31

#Rotatable Bonds: 11

Polar Surface Area: 78.64

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.20

CX LogP: 2.14

CX LogD: 2.14

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: -1.36

References

1. Cui M, Wang X, Yu P, Zhang J, Li Z, Zhang X, Yang Y, Ono M, Jia H, Saji H, Liu B..  (2012)  Synthesis and evaluation of novel ¹⁸F labeled 2-pyridinylbenzoxazole and 2-pyridinylbenzothiazole derivatives as ligands for positron emission tomography (PET) imaging of β-amyloid plaques.,  55  (21): [PMID:22974116] [10.1021/jm300973k]

Source

Source(1):

• Scientific Literature