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

ID: ALA2178556

Chembl Id: CHEMBL2178556

PubChem CID: 71462569

Max Phase: Preclinical

Molecular Formula: C21H25FN2O4

Molecular Weight: 388.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(-c2nc3cc(OCCOCCOCC[18F])ccc3o2)cc1

Standard InChI:  InChI=1S/C21H25FN2O4/c1-24(2)17-5-3-16(4-6-17)21-23-19-15-18(7-8-20(19)28-21)27-14-13-26-12-11-25-10-9-22/h3-8,15H,9-14H2,1-2H3/i22-1

Standard InChI Key:  IXWYRQOHGLPBMP-KVTPGWOSSA-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: 388.44

Molecular Weight (Monoisotopic): 388.1798

AlogP: 3.94

#Rotatable Bonds: 11

Polar Surface Area: 56.96

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.47

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: -1.35

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