[18F]-9-(2-fluoro-5-(4-fluorobutoxy)phenyl)-2-methoxy-7-methylimidazo[5,1-c]pyrido[2,3-e][1,2,4]triazine

ID: ALA5272525

Chembl Id: CHEMBL5272525

Max Phase: Preclinical

Molecular Formula: C20H19F2N5O2

Molecular Weight: 399.40

Names and Identifiers

Canonical SMILES:  COc1ccc2nnc3c(C)nc(-c4cc(OCCCC[18F])ccc4F)n3c2n1

Standard InChI:  InChI=1S/C20H19F2N5O2/c1-12-18-26-25-16-7-8-17(28-2)24-20(16)27(18)19(23-12)14-11-13(5-6-15(14)22)29-10-4-3-9-21/h5-8,11H,3-4,9-10H2,1-2H3/i21-1

Standard InChI Key:  GWIFWBBQCOIOLL-GJQNQZCXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 399.40

Molecular Weight (Monoisotopic): 399.1507

AlogP: 3.92

#Rotatable Bonds: 7

Polar Surface Area: 74.43

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.99

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.44

Np Likeness Score: -1.37

References

1. Sun J, Xiao Z, Haider A, Gebhard C, Xu H, Luo HB, Zhang HT, Josephson L, Wang L, Liang SH..  (2021)  Advances in Cyclic Nucleotide Phosphodiesterase-Targeted PET Imaging and Drug Discovery.,  64  (11.0): [PMID:34042442] [10.1021/acs.jmedchem.1c00115]

Source

Source(1):

• Scientific Literature