ID: ALA2179564

Max Phase: Preclinical

Molecular Formula: C20H24FN3O4

Molecular Weight: 389.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc(-c2nc3cc(OCCOCCOCC[18F])ccc3o2)cn1

Standard InChI:  InChI=1S/C20H24FN3O4/c1-24(2)19-6-3-15(14-22-19)20-23-17-13-16(4-5-18(17)28-20)27-12-11-26-10-9-25-8-7-21/h3-6,13-14H,7-12H2,1-2H3/i21-1

Standard InChI Key:  HBTICVCIITXGRS-GJQNQZCXSA-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: 389.43

Molecular Weight (Monoisotopic): 389.1751

AlogP: 3.34

#Rotatable Bonds: 11

Polar Surface Area: 69.85

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.04

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -1.57

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