[18F]-2-(3-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)propyl)-5-(2-fluoroethoxy)-3,4-dihydroisoquinolin-1(2H)-one

ID: ALA2437388

Chembl Id: CHEMBL2437388

PubChem CID: 73349550

Max Phase: Preclinical

Molecular Formula: C25H31FN2O4

Molecular Weight: 442.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)CN(CCCN1CCc3c(OCC[18F])cccc3C1=O)CC2

Standard InChI:  InChI=1S/C25H31FN2O4/c1-30-23-15-18-7-12-27(17-19(18)16-24(23)31-2)10-4-11-28-13-8-20-21(25(28)29)5-3-6-22(20)32-14-9-26/h3,5-6,15-16H,4,7-14,17H2,1-2H3/i26-1

Standard InChI Key:  LXZHKHWPFHAUAJ-KPVNRNJOSA-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: 442.53

Molecular Weight (Monoisotopic): 442.2268

AlogP: 3.50

#Rotatable Bonds: 9

Polar Surface Area: 51.24

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.65

CX LogP: 2.88

CX LogD: 2.44

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.60

Np Likeness Score: -0.62

References

1. Abate C, Selivanova SV, Müller A, Krämer SD, Schibli R, Marottoli R, Perrone R, Berardi F, Niso M, Ametamey SM..  (2013)  Development of 3,4-dihydroisoquinolin-1(2H)-one derivatives for the Positron Emission Tomography (PET) imaging of σ₂ receptors.,  69  [PMID:24161678] [10.1016/j.ejmech.2013.09.018]

Source

Source(1):

• Scientific Literature