ID: ALA453831

Max Phase: Preclinical

Molecular Formula: C22H25ClFN3O2

Molecular Weight: 417.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)C(=O)Cc1c(-c2ccc(OCCC[18F])cc2)nc2ccc(Cl)cn12

Standard InChI:  InChI=1S/C22H25ClFN3O2/c1-3-26(4-2)21(28)14-19-22(25-20-11-8-17(23)15-27(19)20)16-6-9-18(10-7-16)29-13-5-12-24/h6-11,15H,3-5,12-14H2,1-2H3/i24-1

Standard InChI Key:  YFXIZOLPHFYYMF-MIGPCILRSA-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: 417.91

Molecular Weight (Monoisotopic): 417.1619

AlogP: 4.80

#Rotatable Bonds: 9

Polar Surface Area: 46.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.05

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -1.92

References

1. Fookes CJ, Pham TQ, Mattner F, Greguric I, Loc'h C, Liu X, Berghofer P, Shepherd R, Gregoire MC, Katsifis A..  (2008)  Synthesis and biological evaluation of substituted [18F]imidazo[1,2-a]pyridines and [18F]pyrazolo[1,5-a]pyrimidines for the study of the peripheral benzodiazepine receptor using positron emission tomography.,  51  (13): [PMID:18557607] [10.1021/jm7014556]

Source

Source(1):

• Scientific Literature