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

ID: ALA5286170

Chembl Id: CHEMBL5286170

Max Phase: Preclinical

Molecular Formula: C19H17F2N5O2

Molecular Weight: 385.37

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H17F2N5O2/c1-11-17-25-24-15-6-7-16(27-2)23-19(15)26(17)18(22-11)13-10-12(4-5-14(13)21)28-9-3-8-20/h4-7,10H,3,8-9H2,1-2H3/i20-1

Standard InChI Key:  AAJCENMHNPMXLK-LRFGSCOBSA-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: 385.37

Molecular Weight (Monoisotopic): 385.1350

AlogP: 3.53

#Rotatable Bonds: 6

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: 1.97

CX LogD: 1.97

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -1.41

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