4-(8-Iodo-5,5-dioxo-5H-5lambda-6-dibenzothiophen-3-yl)-1,4-diaza-bicyclo[3.2.2]nonane

ID: ALA3235488

Chembl Id: CHEMBL3235488

PubChem CID: 72703052

Max Phase: Preclinical

Molecular Formula: C19H19IN2O2S

Molecular Weight: 466.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S1(=O)c2ccc(I)cc2-c2ccc(N3CCN4CCC3CC4)cc21

Standard InChI:  InChI=1S/C19H19IN2O2S/c20-13-1-4-18-17(11-13)16-3-2-15(12-19(16)25(18,23)24)22-10-9-21-7-5-14(22)6-8-21/h1-4,11-12,14H,5-10H2

Standard InChI Key:  FVYGPOGSXRAZEB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3235488

   7-(1,4-Diazabicyclo[3.2.2]nonan-4-yl)-2-iododibenzothiophene 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: 466.34

Molecular Weight (Monoisotopic): 466.0212

AlogP: 3.39

#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: 3.49

CX LogD: 3.33

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.52

Np Likeness Score: -1.25

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