ID: ALA1672899

Max Phase: Preclinical

Molecular Formula: C14H12N2OS

Molecular Weight: 256.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  [3H]Oc1ccc2nc(-c3ccc(NC)cc3)sc2c1

Standard InChI:  InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3/i/hT

Standard InChI Key:  ZQAQXZBSGZUUNL-MNYXATJNSA-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: 256.33

Molecular Weight (Monoisotopic): 256.0670

AlogP: 3.71

#Rotatable Bonds: 2

Polar Surface Area: 45.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.23

CX Basic pKa: 3.65

CX LogP: 3.31

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.73

Np Likeness Score: -1.28

References

1. Yousefi BH, Manook A, Drzezga A, von Reutern B, Schwaiger M, Wester HJ, Henriksen G..  (2011)  Synthesis and evaluation of 11C-labeled imidazo[2,1-b]benzothiazoles (IBTs) as PET tracers for imaging β-amyloid plaques in Alzheimer's disease.,  54  (4): [PMID:21275403] [10.1021/jm101129a]

2. Yousefi BH, Drzezga A, von Reutern B, Manook A, Schwaiger M, Wester HJ, Henriksen G..  (2011)  A Novel (18)F-Labeled Imidazo[2,1-b]benzothiazole (IBT) for High-Contrast PET Imaging of β-Amyloid Plaques.,  2  (9): [PMID:24900362] [10.1021/ml200123w]

Source

Source(1):

• Scientific Literature