ID: ALA3235486

Max Phase: Preclinical

Molecular Formula: C19H19N3O4S

Molecular Weight: 385.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc2c(c1)-c1ccc(N3CCN4CCC3CC4)cc1S2(=O)=O

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

Standard InChI Key:  WBOQGKDOKBETNS-UHFFFAOYSA-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

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: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.07

CX LogP: 2.51

CX LogD: 2.34

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -1.26

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