3-(1,4-Diazabicyclo[3.2.2]nonan-4-yl)-6-fluorodibenzo[b,d]thiophene 5,5-Dioxide

ID: ALA3235480

Chembl Id: CHEMBL3235480

Cas Number: 1456878-22-0

PubChem CID: 72703256

Max Phase: Preclinical

Molecular Formula: C19H19FN2O2S

Molecular Weight: 358.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S1(=O)c2cc(N3CCN4CCC3CC4)ccc2-c2cccc(F)c21

Standard InChI:  InChI=1S/C19H19FN2O2S/c20-17-3-1-2-16-15-5-4-14(12-18(15)25(23,24)19(16)17)22-11-10-21-8-6-13(22)7-9-21/h1-5,12-13H,6-11H2

Standard InChI Key:  JIGWWGDIEUWCOR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3235480

   4-(6-Fluoro-5,5-dioxido-3-dibenzothienyl)-1,4-diazabicyclo(3.2.2)nonane

2. Alternative Forms:

   

   ALA3235480

   Asem F-18

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: 358.44

Molecular Weight (Monoisotopic): 358.1151

AlogP: 2.92

#Rotatable Bonds: 1

Polar Surface Area: 40.62

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.07

CX LogP: 2.71

CX LogD: 2.54

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: -1.06

References

1. Gao Y, Kellar KJ, Yasuda RP, Tran T, Xiao Y, Dannals RF, Horti AG..  (2013)  Derivatives of dibenzothiophene for positron emission tomography imaging of α7-nicotinic acetylcholine receptors.,  56  (19): [PMID:24050653] [10.1021/jm401184f]

Source

Source(1):

• Scientific Literature