[18F]-5-(6-(2-Fluoroethoxy)benzo[d]thiazol-2-yl)-N-methylpyridin-2-amine

ID: ALA2179569

Chembl Id: CHEMBL2179569

PubChem CID: 71451947

Max Phase: Preclinical

Molecular Formula: C15H14FN3OS

Molecular Weight: 303.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ccc(-c2nc3ccc(OCC[18F])cc3s2)cn1

Standard InChI:  InChI=1S/C15H14FN3OS/c1-17-14-5-2-10(9-18-14)15-19-12-4-3-11(20-7-6-16)8-13(12)21-15/h2-5,8-9H,6-7H2,1H3,(H,17,18)/i16-1

Standard InChI Key:  VSBHDTPIFLEPGY-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

Calculated Properties

Molecular Weight: 303.36

Molecular Weight (Monoisotopic): 303.0842

AlogP: 3.75

#Rotatable Bonds: 5

Polar Surface Area: 47.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.48

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -2.09

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