4-(5-(2-(2-(2-[18F]fluoroethoxy)ethoxy)ethoxy)benzo-[d]oxazol-2-yl)-N-methylaniline

ID: ALA2178555

Chembl Id: CHEMBL2178555

PubChem CID: 71453696

Max Phase: Preclinical

Molecular Formula: C20H23FN2O4

Molecular Weight: 374.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ccc(-c2nc3cc(OCCOCCOCC[18F])ccc3o2)cc1

Standard InChI:  InChI=1S/C20H23FN2O4/c1-22-16-4-2-15(3-5-16)20-23-18-14-17(6-7-19(18)27-20)26-13-12-25-11-10-24-9-8-21/h2-7,14,22H,8-13H2,1H3/i21-1

Standard InChI Key:  UZMQIGLCNLQYDJ-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

Calculated Properties

Molecular Weight: 374.41

Molecular Weight (Monoisotopic): 374.1642

AlogP: 3.92

#Rotatable Bonds: 11

Polar Surface Area: 65.75

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.35

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: -1.18

References

1. Cui M, Ono M, Kimura H, Ueda M, Nakamoto Y, Togashi K, Okamoto Y, Ihara M, Takahashi R, Liu B, Saji H..  (2012)  Novel ¹⁸F-labeled benzoxazole derivatives as potential positron emission tomography probes for imaging of cerebral β-amyloid plaques in Alzheimer's disease.,  55  (21): [PMID:22690944] [10.1021/jm300251n]

Source

Source(1):

• Scientific Literature