[18F]-4-((1-(2-chloro-6-fluorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)methyl)morpholine

ID: ALA3092563

Chembl Id: CHEMBL3092563

PubChem CID: 76328122

Max Phase: Preclinical

Molecular Formula: C21H19ClFN5O

Molecular Weight: 411.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2ccc(CN3CCOCC3)cc2n2c(-c3c([18F])cccc3Cl)nnc12

Standard InChI:  InChI=1S/C21H19ClFN5O/c1-13-20-25-26-21(19-15(22)3-2-4-16(19)23)28(20)18-11-14(5-6-17(18)24-13)12-27-7-9-29-10-8-27/h2-6,11H,7-10,12H2,1H3/i23-1

Standard InChI Key:  BXKLAYQKTVKJCY-VNRZBHCFSA-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: 411.87

Molecular Weight (Monoisotopic): 411.1262

AlogP: 3.88

#Rotatable Bonds: 3

Polar Surface Area: 55.55

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.83

CX LogP: 2.61

CX LogD: 2.51

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -2.04

References

1. Gomez L, Breitenbucher JG..  (2013)  PDE2 inhibition: potential for the treatment of cognitive disorders.,  23  (24): [PMID:24189054] [10.1016/j.bmcl.2013.10.014]

2. 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