[18F]-9-(5-butoxy-2-fluorophenyl)-2-(2-fluoroethoxy)-7-methylimidazo[5,1-c]pyrido[2,3-e][1,2,4]triazine

ID: ALA5284717

Chembl Id: CHEMBL5284717

Max Phase: Preclinical

Molecular Formula: C21H21F2N5O2

Molecular Weight: 413.43

Names and Identifiers

Canonical SMILES:  CCCCOc1ccc(F)c(-c2nc(C)c3nnc4ccc(OCC[18F])nc4n23)c1

Standard InChI:  InChI=1S/C21H21F2N5O2/c1-3-4-10-29-14-5-6-16(23)15(12-14)20-24-13(2)19-27-26-17-7-8-18(30-11-9-22)25-21(17)28(19)20/h5-8,12H,3-4,9-11H2,1-2H3/i22-1

Standard InChI Key:  UKIKPPWRGOSMCX-KVTPGWOSSA-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: 413.43

Molecular Weight (Monoisotopic): 413.1663

AlogP: 4.31

#Rotatable Bonds: 8

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: 3.24

CX LogD: 3.24

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: -1.31

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