1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-4-((6-[18F]fluoropyridin-3-yl)-methyl)piperazine

ID: ALA1923420

Chembl Id: CHEMBL1923420

PubChem CID: 56926472

Max Phase: Preclinical

Molecular Formula: C18H20FN3O2

Molecular Weight: 329.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [18F]c1ccc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)cn1

Standard InChI:  InChI=1S/C18H20FN3O2/c19-18-4-1-14(12-20-18)13-21-5-7-22(8-6-21)15-2-3-16-17(11-15)24-10-9-23-16/h1-4,11-12H,5-10,13H2/i19-1

Standard InChI Key:  NAIGOHVHPOGNLZ-AWDFDDCISA-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: 329.37

Molecular Weight (Monoisotopic): 329.1540

AlogP: 2.31

#Rotatable Bonds: 3

Polar Surface Area: 37.83

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.45

CX LogP: 2.48

CX LogD: 2.44

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.81

Np Likeness Score: -1.58

References

1. Kügler F, Sihver W, Ermert J, Hübner H, Gmeiner P, Prante O, Coenen HH..  (2011)  Evaluation of 18F-labeled benzodioxine piperazine-based dopamine D4 receptor ligands: lipophilicity as a determinate of nonspecific binding.,  54  (24): [PMID:22039961] [10.1021/jm200762g]

Source

Source(1):

• Scientific Literature