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

ID: ALA3235485

Chembl Id: CHEMBL3235485

Cas Number: 1456877-71-6

PubChem CID: 72702857

Max Phase: Preclinical

Molecular Formula: C19H19N3O4S

Molecular Weight: 385.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1cccc2c1S(=O)(=O)c1cc(N3CCN4CCC3CC4)ccc1-2

Standard InChI:  InChI=1S/C19H19N3O4S/c23-22(24)17-3-1-2-16-15-5-4-14(12-18(15)27(25,26)19(16)17)21-11-10-20-8-6-13(21)7-9-20/h1-5,12-13H,6-11H2

Standard InChI Key:  CTXSDFAIKXRHJK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3235485

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

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: 385.45

Molecular Weight (Monoisotopic): 385.1096

AlogP: 2.69

#Rotatable Bonds: 2

Polar Surface Area: 83.76

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.06

CX LogP: 2.51

CX LogD: 2.34

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -1.08

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