ID: ALA2179565

Max Phase: Preclinical

Molecular Formula: C15H14FN3O2

Molecular Weight: 287.29

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C15H14FN3O2/c1-17-14-5-2-10(9-18-14)15-19-12-8-11(20-7-6-16)3-4-13(12)21-15/h2-5,8-9H,6-7H2,1H3,(H,17,18)/i16-1

Standard InChI Key:  PBRMIWNVKMPWHC-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

Properties

Molecular Weight: 287.29

Molecular Weight (Monoisotopic): 287.1070

AlogP: 3.28

#Rotatable Bonds: 5

Polar Surface Area: 60.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.20

CX LogP: 2.24

CX LogD: 2.23

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -1.52

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