ID: ALA5089623

Max Phase: Preclinical

Molecular Formula: C18H19FN2O3

Molecular Weight: 330.36

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2cc(C(N)=O)nc3c2CCC(C)(C)O3)c(F)c1

Standard InChI:  InChI=1S/C18H19FN2O3/c1-18(2)7-6-12-13(9-15(16(20)22)21-17(12)24-18)11-5-4-10(23-3)8-14(11)19/h4-5,8-9H,6-7H2,1-3H3,(H2,20,22)

Standard InChI Key:  BGZMSLRKXOWQCL-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 330.36

Molecular Weight (Monoisotopic): 330.1380

AlogP: 3.10

#Rotatable Bonds: 3

Polar Surface Area: 74.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.00

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.94

Np Likeness Score: -0.01

References

1. Yuan G, Dhaynaut M, Lan Y, Guehl NJ, Huynh D, Iyengar SM, Afshar S, Jain MK, Pickett JE, Kang HJ, Wang H, Moon SH, Ondrechen MJ, Wang C, Shoup TM, El Fakhri G, Normandin MD, Brownell AL..  (2022)  Synthesis and Characterization of 5-(2-Fluoro-4-[¹¹C]methoxyphenyl)-2,2-dimethyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide as a PET Imaging Ligand for Metabotropic Glutamate Receptor 2.,  65  (3.0): [PMID:35089713] [10.1021/acs.jmedchem.1c02004]

Source

Source(1):

• Scientific Literature